Since this is the last time I will open this conference as chair of the SRB, I wanted to reflect on the development of macroprudential policy over the course of the past eight years. In that time, it has evolved from an idea that mostly existed on paper into policy instruments that have been widely implemented. Europe is now better placed to prevent or mitigate risk to financial stability than it was in the run-up to the global financial crisis. Yet there is still unfinished business. Analytical tools to assess systemic risk need to be enhanced. Macroprudential instruments to prevent or mitigate systemic risk need to keep pace with the evolution of the financial system. And the policy framework needs to be further developed. At the start of my term in 2011, Europe was still dealing with the aftermath of the global financial crisis. Other financial stability risks, notably those associated with the sovereign debt crisis, were also crystallizing. The costs to society from the crisis were substantial. By 2013, unemployment had risen by 10 million and EU GDP was some 13% below its pre-crisis trend. The build-up of excessive and unperceived leverage in the financial system was a key element leading up to the financial crisis and policymakers were unable to adequately address systemic risk. While many central banks communicated on financial stability issues prior to the crisis, very few countries had established national macroprudential authorities with a specific mandate and precise instruments for policy action. Some of the tools that we would today call macroprudential instruments were used by central banks in Europe during the post-war period, albeit usually for the purpose of demand management. But most were no longer used or were dismantled by the financial regulation during the 80s and the 90s. And without means of enforcement, warnings published in financial stability reports prior to the crisis often went unheeded. It was only after the crisis that there was widespread recognition of the importance of the macro dimension of financial stability. An internet search on the word macroprudential yields 5,000 hits for the eight-year period from 2000 to 2007. By contrast, the past eight years yield 120,000 hits. Despite that recognition, macroprudential policy in Europe was far from operational in 2011. Indeed, when European rules established in a common legal basis for macroprudential instruments for banking came into effect in January 2014, 10 member states still had not implemented them in their primary national legislation. Even where national authorities had been created, there was uncertainty over the right way to assess risk, which instruments to use, and how to calibrate interventions. Moreover, there was a real risk of inaction bias since the costs of macroprudential policy are visible and are felt immediately, but the benefits accrue over time and are difficult to quantify. Given this somewhat tentative start for macroprudential policy in Europe, substantial progress has been made over the past eight years. Macroprudential authorities now exist in all but one member state. The gaps in our framework and knowledge have slowly been filled through research and experience. And the SRB has certainly played an integral part in this process. The framework has also helped to counter the risk of inaction bias. National macroprudential authorities have mandates and legal tools to act. At the European level, the SRB also holds a mandate to monitor risk and vulnerabilities and has a number of legal instruments at its disposal. Again, for example, issue warnings if it has identified a significant risk to financial stability, as well as recommendations setting out remedial steps to be taken on an act or explained basis. National authorities have slowly demonstrated their willingness to use the tools at their disposal. Most EU countries currently have at least one measure in place to address risks in the residential property sector and half have measures to tackle risks in commercial real estate. Twelve member states have decided to impose a positive rate on the counter-signical buffer. The SRB has likewise taken action. In 2016, it issued warnings to eight countries drawing attention to the medium-term vulnerabilities in the residential real estate sectors. In six of these countries, the SRB judges that the vulnerabilities have not been sufficiently addressed and on Monday published recommendations setting out remedial action to be taken. Five further countries were issued with warnings. Yet, the overall framework for macro-proof policy in Europe remains incomplete. We need progress in three key areas to counter systemic risk more effectively, better analytical tools, new instruments that counter the development of risk outside the banking sector and a clearer framework to govern policy actions. The past decade has seen a sustained improvement in the tools available to assess risk to financial stability. Better data and better modeling techniques have revealed important insights. Developing the analytical toolkit to adequately monitor interconnectedness and contagion requires granular databases and the ability to map and link data across entities and markets. The subprime crisis in US banking sector spread to European banks through their direct exposures, but it also spread to insurers through the use of credit default swaps. Only holistic view of the system will allow potential contagion channels to be identified and modeled, and that requires investing in new technologies for data analytics and enhancing the capacity for authorities to link and share data and technical knowledge. The second area of improvement for the macro-prudential framework in Europe involves keeping pace with the developments in the financial system. That requires the broadening, that requires the broadening the range of macro-prudential instruments beyond those currently available. We'd focus almost exclusively on the banking sector. For the insurance sector, the contours of such instruments are taking shape. They include solvency instruments such as symmetric capital requirements for cyclical risk, liquidity instruments for insurers with a vulnerable liquidity profile, and instruments to target bank-like activities to ensure macro-prudential policy is consistent across sectors. The third area for improvement in macro-prudential policy involves establishing a clear conceptual framework to govern policy discussions and interventions. Such framework would facilitate communication with market participants and the general public, as well as help mitigate any risk of inaction bias. For monetary policy, the framework is well known, and the reaction function of central banks is normally well understood by markets. By contrast, the framework that governs macro-prudential policy interventions is much less developed. Due in no small part to our limited experience to using these tools, but also because the objective of financial stability is broader than the objective of price stability, so is less easily defined by a single numerical measure. Developing the policy framework is challenging and will take time. The SRB approach uses the concept of residual risk, which is the difference between the level of risk and the current resilience of the financial system. In setting up the framework, policymakers need to establish the level of residual risk that they consider acceptable. Now, as you can see from this very sketchy definition, it's far from being easy. Regular macro-prudential policy decisions will then follow a two-stage process. Policymakers assess the level of residual risk in the system, and if that diverges from the acceptable level, they then assess the policy tightening or loosening required to realign it. Let me conclude it. Over the past eight years, the implementation of macro-prudential policy in Europe has substantial improvement. The SRB has played a valuable role in facilitating that process. And I think I said something like that this morning in the meeting of the General Board. The SRB's success derives from its broad membership. Systemic risk takes different forms over time, so discussions incorporated in a wide range of viewpoints and experience are vital if policymakers are to successfully safeguard the stability of the financial system. And I welcome you to this conference. Thank you.


Today, we take on the topic, the new Africa, the role of writers in creating it. We will be looking at what role the movies produced, scripts written, and stories being told out of Africa play in globally elevating the Nigerian and African culture. And to do the topic justice, we have a very seasoned and young hand on the show with us. Hello, everyone. Thank you for joining us. A brief introduction. My name is Chizobam of Vivo, your host on this segment, Culture Conversations. On Culture Conversations, we will be having meaningful discussions with Africans whose personalities and projects are doing fantastic work in the campaign to reshape the local and global view of the African and African culture. It will be an exciting couple of minutes so that I promise you, I think we can all agree that Africa's image is currently being saved by her arts and her culture of music, fashion, and also storytelling. And today, we have with us one of such prolific storytellers and film producers. Her name is Ollaladil Kidari, the first realness Netflix-trained story development executive. She cut her teeth in television writing on Tinsel and has written feature films in television movies such as Cold Willow, Paternity Deal, and Dead Right. She wrote and produced the hit short film After One, a film which explores a new mom struggle with motherhood and postpartum depression. She is also an author with three published books under her belt. Ollaladil is the founder of Brutique Story Development Outfit, a merged story company where she delightfully works with both emerging and established storytellers to see well-developed African stories on the big and small screens across the globe. Her mission is to empower and support emerging African storytellers in their quest to develop authentic stories for the big and small screens and also to bring the global audience closer to our rich and diverse African experiences. With that further ado, let's meet with Ollaladil. Hello, Darlene. Hi. Thank you so much for making our time to be here with us. Thank you for having me on the show. OK, so we'll start off with the questions immediately. So first Netflix-trained story development executive. Wow, how did that achievement change your, the game for you, as a paid writer and someone who is leading a cause, like you're leading for writers to be better respected and better paid in industries all over the world, not just Africa? How did that change the game for you? It did a lot. I think I want to start with saying thank you to Realness and Netflix for backing that initiative. We came at a time when I had just resigned from my nine to five advertising company. I just sort of knew that I had the steerings of a vision for storytelling in Africa. And I left the job, promising job, and it felt like, what are you out there to do? And then this opportunity came. So I applied, even though it seemed surreal, thinking I could be, you know, picked, selected for that made in addition. Yes, but it was right in time. And I must say it's giving me great leverage to take on advocacy for writers, not just Nigerian writers, because I then began to see that we kind of alone, we've got to stand as one. And some of the problems I've begun to travel around and I see that we're not isolated in our problems, actually, and some of the challenges that we have in the industry. And so now I'm beginning to learn that, you know, coming together as a collective, as Africans, we will do much more. We'll go farther, right? So, yes, we began to advocate for better pays for writers. I've had the privilege of staffing writers' rooms, being able to negotiate on behalf of writers, better fees, and also especially the crafts, you know, to better hone our crafts, to develop better stories. I'm passionate that we should not only be, you know, enthralled by the beauty of the film, the visuals, the production value, the stories, the blueprints, the architecture of a film. And that's where focus is as a company now. Yes, so in an earlier conversation we had, I think the first thing we mentioned, how appalled you were shocked really at what writers were willing to accept as payment, you know, for their... It's sad. I've staffed quite a couple of rooms and up till now I'm yet to meet a writer who's built me what had already negotiated on their behalf. Many times it's sad, but what we've now begun to do is, the traction we've now achieved is that when you show people what they are worth, they begin to rise up to it. The results that they begin to achieve, the products, which is the stories, become better. And then you realize that people have always wanted more. They've always had the idea that they could command more value. But, you know, after years of being suppressed, quietened, and told, yes, this is all you can accept. And it's amazing because it's a knowledge-filled world. You can Google what writers get in Hollywood. You can Google what writers get in South Africa.  I mean, I don't want to convert that to dollars right now to write a movie or to write an episode, you know. So what we are doing now is, as people realize, these writers realize their value, they're encouraged to do more. Yes, that's what's happening. OK, so can you, when you say that or when the confidence level is increased, the confidence level is increased, the story becomes a lot richer and everything, do you have an instance that that happened? So let me start from a conversation I was having in South Africa about the idea that people think writing is when you sit on your laptop and you begin to type. But the beginning of a story is when you're walking around on the streets and you're thinking, you're engaging with people, different experiences, when you get to travel, when you get to, you know. And so what told me about a writer, a Hollywood writer who had come to South Africa just for three months to immerse himself in the story world first and foremost.  You're not thinking of traveling somewhere. And so we have plastic stories, regenerated in your bedroom, and yes, you cannot build stories out of nothing.  And even when it's sci-fi, when it's, you know, world we've never seen before, it's still borrowed from somewhere. There's an origin somewhere. I've written stories that have had to do with sex, was sexual abuse. My first novel was drawn from my work with sex workers. That is leaving it, okay. You want to want to write what it means to live in a world of the 1% of the 1%, but they can't even drive past the gates of Banana Island. You know, these are things we're talking about. At the end of the day, when we empower writers to live rich, fulfilling lives, we would eventually be able to come up with better stories of Africa. They will be able to envision a better idea of Africa. You're talking about how we can use storytelling, you know, in nation-building. Building our continent, okay. And it's so important. I mean, wars are now being fought with stories. With stories. Yeah, I don't want to mention countries, you know. Spinning stories to win a war. Manipulation. Yeah, exactly. And it can be used positively or negatively. But I'm even saying that to use storytelling effectively in nation-building, in building a new narrative of Africa. For Africa. We need to be able to envision what that means.  And if you keep living in the down side of Nigeria, Africa. We're keeping that. The monkeys and the bananas, you know, I won't, I won't go into it. Okay, so you work with young people, because this is very important, because what I find, what we find is that there's a knowledge gap, because there's not much of the knowledge that we have being passed down. Yes. And there's a lot of stories about the Gen Z and the Gen Y. There's a lot of older people are trying to keep their knowledge close to their chest, let them earn it, you know, and everything. But how are you and what are you doing to pass on this knowledge of self-respect as a writer and, you know, what to charge and how to write, as you said, enriching stories that change the Nigerian narrative. You know, I think first of all, obviously, there has to be a sense of patriotism in every writer. Yes. You can't be the Japan mindset and be writing on how you're not stuck, but, you know, so there has to be like a sense of patriotism. Is there something you do to instill that in them or awaken it in them, you know, with your young ones? How do you pass on this knowledge? That's so important now. I think that many motivational speakers and, you know, inspiring speakers as well will tell you that the joy and the pride of every leader is to have a successor. Yeah. And we're not doing well if we think we can hold on to the experiences, the knowledge that we've gathered over the years and we'll pass them down. Yes, yes. Times are changing. At Emerge, we recently started a workshop specifically targeted at young filmmakers, especially teenagers. Nice. And in fact, we're beginning to go to schools just to get people who are genuinely interested and gifted, you know, interested in the arts and entertainment industry. When we started, the industry was largely unstructured and unregulated. There was no formal training. So the veterans in the industry learned on the go, right? They didn't go to a formal school. So learn how it was to make movies. They just kept putting, you know, efforts into it. So how do we now have a new generation with access, exactly, with so much access, you know, to, there's a lot we can do online. There's a lot we can pass across now. And we're not doing much about it. So we are interested, you know, and we said that. And it's so funny, a maiden workshop, parents attended. And they ended up saying, please, we want to be, who would like to be trained as well. But at the core of this for us was, we've seen too many movies, young adult stories being told by adults. Would not understand the language of this generation. We have no business doing that. These guys have stories. And I also have a part of me, you know, that is a therapist, a family therapist, interested in seeing families grow. Seniors, young people have stories they're not telling. Stories they cannot tell their parents, okay? And then we sit down in the room and say, oh, we want to do a young adult story because we think we know what it means to be a teenager right now in 2023. And you were a teenager in 1915, you know? And it's not to say the old, we're casting our way. There has to be a bridge. And storytelling is that, you know, that way of, in fact, it's therapeutic for these people to share their stories and begin to impact people at a young age. That is what we are doing. And we need all the support because not everybody, not every teenager, they're not working, have the access to be able to afford these kind of trainings and workshops. So we are hoping that we will get collaborations, sponsorship, partnerships to make this happen, especially in under these, under certain communities. Yes. Because a lot of... Because a lot of... Oh my goodness. Oh my goodness. Damn on in the rough. A lot of world talent. We're seeing it in dancing, you know? You're saying... Spoken words. Exactly. So imagine if we begin to tap that into storytelling as well. It's a lot that we are living out of the table or living on the table as it were. Nice. So I always say that Africa is being saved by her arts and entertainment. Yes, it is. The Tewa Savages, the Davy Doves, the spoken word artists are just making me proud to be Nigerian.  And it's possible for us to just be excited about this and just coast.  But how do we leverage on this momentum and take it to the point where not just Africa becoming the world power, Nigeria becoming the world power it's supposed to be? Because every word is...  It's so powerful when I get to hear celebrities talk about the drive of the Nigerian.  Have you seen them? The way they are driven, their culture. I'm like, this is beautiful. If the late Dorakrini, she was alive today. Yeah. But thank you all for starting this up in one way or the other. Branding Nigerians. Yeah, good people, great nation. Any day, any time. So how do you think we should leverage this, scale it, this momentum that it's being built now? Like I said, I was out of the country and I was asking, what are your favorite Nigerian artists? And not Nigerians. We're mentioning people like, you know, in Camorra, you know, it's amazing how far our storytelling has traveled. We don't even know how that is saving us. You know, how that builds an expectation when people meet with us. So the stories have gone ahead, even before they meet us. And I think it's so important that we begin to invest into that. That we'll be intentional about the kind of stories that we want to project to the world. It's so important. And so this is where, I mean, I will talk about policies, right? This is where we must begin to recognize that this industry is not a hobby. It's not a past time. You know, it's a multi-billion dollar industry all over the world. But we still treat writers.  Oh, wow, that must be nice. Like, you know, so now what do you do? Oh, you're right. So that must be nice. I feel hobby. So okay, so what do you do now? I mean, and this is exactly until we deal with that. And you know, place policies, even in our educational system, that recognizes the weights, yes, of this industry and what that can do to sell us to the world, right? I say Nigerians are the biggest sellers of hope and the first to patronize it. That is why they love us. You know, we're so energetic, passionate. So we sell hope. And it's time to begin to package that and export that in the proper way. Okay, so you mentioned something about intentionality. Yes. We're tired of watching movies where it's a non-Nigerian plane in Nigeria and giving us an accent we don't know who gave it to them. We're also tired of watching movies where it's only the bad side of Nigeria being portrayed. In as much as we want to be truthful and intentional without being false, you know, we also want to ensure that we are not spoiling the country. You know, so what do we do to maintain that together balance of telling the truth as well as, you know, we'll wrap up on that question. You talked about patriotism. There are some countries that would always say, God bless this country. It's not always storytelling. Infusing the story that they wanted the world to hear. And I think that as writers, as much as we want to represent reality, I'm all for representing human stories, stories that people do not even understand. It's good. And we have stuck realities, right? Life can be real and messy. But the truth is that we must not leave it there. We have the responsibility to create hope. We have the responsibility to work with professionals in whatever field or space you're talking about. That story, what you're telling, to create hope, to elevate beyond what is and to begin to envision what is to be. Thank you so much, Lala. Is this a wealth of stuff to say? Thank you so much. I'll have you on so that you'll have more time to expand on everything. I look forward to it. Thank you so much. You've opened our eyes to a lot of stuff. Yes. You've opened our eyes to a lot of stuff. Thank you so much, Lali, for this conversation. We wish you so much, much success in your career. And your crusade. Yes. And your crusade. Thank you so much. So that is a wrap on what the show we have here today with us. A new Africa is emerging. There has never been a more opportune time to be proudly Nigerian and African. The baton continues with you in your own field and space. How are you helping to positively promote a rich African culture? We'll take a break. We come back, we'll wrap up the show. Stay tuned.


Okay, there is a question regarding the Born-Oppenheimer approximation in QM calculation. How can we compute the nuclear contribution for energy refinement? Usually in Gaussian software we perform a calculation to obtain the thermal corrections. Okay, here it's not clear to me the question because at least I have in mind two different things and so I will try to clarify a bit what I have in mind in this moment. If you talk about thermal corrections in the sense like the corrections to the Gibbs free energy, if I remember well as I said are called or the correction to the enthalpy that are usually obtained from Gaussian with the thermochemistry calculation kind of calculations, then I suppose that I know that you can get the same kind of quantities also with CP2K using doing the standard vibrational analysis calculation, if probably you have to introduce the thermochemistry keywords if I remember well, but maybe here Dimitri knows better than me. However, I want to point out that this kind of approach that I was referring to the thermochemistry approach is valid for molecule in molecule in gas phase. So you do single point calculation and in addition you have to say suppose make the approximation that all the particles are not interacting. So your system is an idea I guess and far more far far as you are from this approximation and less accurate will be your results. Quite often if you have a code that allows you to do molecular dynamics, you can instead adopt a different approach of course computational more expensive because we have to do a molecular dynamics. This is the typical approach that user of CP2K is PMD quantum express or users etc. usually adopt which is not to do single point calculation plus the assumption of the adiagas but sampling directly a statistical ensemble via an ab initio simulation. And this is just a thing that I had in mind. However, in the first part of the question is regarding the Borno-Pena approximation in quantum mechanics, how can we compute the nuclear contribution for energy refinement? Okay, from the first part I started to remind another kind of topic argument here in the sense with the Borno-Pena approximation let us say you and in general with ab initio molecular dynamics schemes you decide to treat the nuclei or the core electrons in the core part of your atom not only just as a let us say classical object which are described by Newtonian like equations, can we go beyond this approximation? The answer is that in general yes, this means that we should start treating quantum mechanically also the nuclei. These are in general called nuclear quantum effects is a topic not so popular because the nuclear quantum effects are relevant in very specific area or context in chemistry not in general are totally negligible but in principle this is possible. One approach that I have in mind is called ab initio part integral molecular dynamics. I'm not sure that this is implemented in CP2K for sure I know that was implemented in CPMD but of course this is only just a keyword to give you to you in case some money in the future would be interested to this nuclear quantum effects and I was in my mind came out these things just reading the first part of that question. So with regards to that, thank you Miliano. I saw also another question that may be interesting. Can we generate metal ion parameters from the QMM setup to then only using MM? First of all, in principle yes, first of all I would remind the observation that Dimitri did this morning regarding the fact that when you parametrize, you want to parametrize some objects, some ligands, some residue because you do not have parameter with the aim to do maybe a very long classical molecular dynamics ideally if possible you should always look at how the other parameter of your forces that you are going to use were parametrized in particular if they were parametrized through high level quantum chemistry calculations and follow as much as possible the same approach that the developer of that force will use this because you would like that your new force field, no parameter let us say is totally compatible with the rest of parameters that are in your force field and that you will use in the simulation, in that specific simulation it is true that sometimes this is not possible or at least could be is questionable and in particular for example with metals and so in those cases of course it is possible to use for example CP2K to let us say create and obtain a DOC parameters the keyword here is force matching you should find a section regarding force matching in the city's way manual let us say to see some details what I can say here of course one thing that you have always in mind is that when you get a parameter or some parameter of the force in from this in this way this parameter probably will work very well for your classical molecular drama simulation if you obtain them from a QMM simulation coming from CP2K for example however this parameter are absolutely very probable not transferable in the sense that this parameter are very suitable for that specific system from which you have used to got them but cannot be transferred for other system either even with the rather similar let us say chemical environment for example around the metal ion or at least you could not be confident that it could use easily let us say or successfully with another system or even very similar you support the question about which question you are answering so there is an answer for the moment the third one first one about the destruction of vibrational frequency calculation now it is not possible with the interface unfortunately because grommets have no such functionality and vibrational frequencies also vibrational frequency calculation with QMM is kind of very questionable because the system is too big I know that there is some kind of approaches to do that but I personally never trust it it is much better and if you look into our way we are serious about the best practice in QMM you will see that most of the people now instead of doing this transition state structure they are more moving towards the free energy profile of your reaction using QMM molecular dynamics so kinetics is much better reproduced with dynamics so to say so it is always better to do umbrella sampling for example because umbrella sampling will give you the same result as will give you better results than your transition state structure because your transition state structure is very dependent on the your starting configuration MD is usually not fully dependent so what is the best way to refine energy at high theoretical level in order to obtain more accurate results, activation, deep free energies here I can forward you to our parcel youtube channel to our best practice webinar series in the QMM which I will have a link in my document in the presentation in the last slide here there was several examples what you should do and how you can do that for example how you need to check the size of your QMM system for example is your final results will be pretty much dependent on how big is your QMM system and how you can check that so this is a very long answer by itself so another question is looking, do you have something else to add here? to me today I was going to say meanwhile the chat you were having is there any of the questions that you want to say anything else about I know you responded to a few different ones yes there was a question about link atoms which appear from the fighter counter apology if you look into that but I think it is old one they just sent it out they are doing nothing yeah I just forgot to throw them out link atoms are now in the interface generated automatically so there was also a question about how you should really calculate the spectra so really if you want to calculate the spectra what I suggest to do is to take a long dynamical trajectory that could sample the conformational space of your protein well then you need to clusterize that trajectory somehow take a significant clusters from it take a snapshot from that cluster and start a QMM trajectory from that so the idea is that with classical MD you can sample on a long time scale with very cheap method and find the global kind of conformations which protein could get and with QMM you can access the properties you want on a shorter time scale yes Arno also have a link to that best practice workshop and you took the list so which you can also look into and there is probably the answer to your questions how and what how you could do this yeah Emiliano have you something to add on that I saw simply the last question in the in the document is about could you comment on the usage of semi-empirical methods with the GROMAC CP2K interface are they as easy as DFT calculations maybe I suppose that in the interface you can do semi-empirical or DFT without any problem am I right? yes but for now semi-empirical you need to use your old CP2K input like you've done now this so it will set up themselves how to deal with the dangling bonds now it is treated automatically it will put link outcomes automatically on the dangling bond but what you need to be sure is that you're cutting the right bond so for example it is not a very good idea to cut over the pi system and have a very strong quantum interactions and if you cut for example your benzene ring into two halves it will not work so you need the ideal situation where you need to cut you need to cut over the sigma bond and more importantly that sigma bond is the best one you can cut should be between the two carbon atoms in my experience so for example if you cut between C-alpha and C-beta you need to cut over the bonds in the protein chain it will be okay also it is very good where you can cut if you want to cut with a backbone of your amino acid then it is better to cut over the C-alpha bonds so CO and C-alpha bonds so this bond needs to be cut also you should not cut in the protein you should not cut over the peptide bond in the pi system nitrogen, carbon and oxygen form the peptide system forms the pi system so you should not cut that cut on the C-alpha bond this is the best way how you can cut the protein by bone and of course never cut on the C-C bond in a ring or something like that in the pi system because the idea is that never cut the pi system in a bioalpha system it is a really bad idea new big question, do CP2K has some GPU speed up I think Arna Kud commented on that I think we discussed it earlier today already so CP2K certainly does support GPU it has CUDA based offloading for NVIDIA GPUs natively within the application therefore it's via a library that it uses for sparse matrix multiplication which is used for some of the function calls within CP2K it can also do some offloading to AMD GPUs but that is of course a subset, it's not very mature it's also a subset of the offloading that in principle is possible so it definitely has CUDA offloading for GPUs which is being developed quite actively at the moment whether it actually gives you an advantage depends on your system a bit CP2K has, broadly speaking, two performance regimes depending a little bit on the size of your system and the size of your basis set CP2K is often quoted as linear scaling code and it can scale very well to very large systems but that's when it uses slightly different approaches which also makes more use of this sparse it's also about the sparse of your system so that also makes more use of the sparse matrix multiplication library that I mentioned which therefore has more additional offloading so it's difficult to say in any case in advance whether it will benefit from GPU the question is you should try it for a lot of systems traditionally it's been the case that it's not necessarily for the case of having say compute nodes where you've got maybe two Intel Xeon processors, maybe 24-36 cores with some generation of NVIDIA like Pascal P100 or even maybe the Vultas there's not necessarily that often an advantage of using the GPUs additionally for offloading compared to use running purely on CPU but the point is you have to try it trying the usage with Gromax plus CP2K I think that already came up earlier today we're looking at characterizing the performance providing guidance on this so we will update the best practice guide which we refer to today which is the QMM best practice guide as Holly said for standalone CP2K we will update that and expand it with guidance on using Gromax together with CP2K to run on GPUs as I mentioned earlier you can use we know Gromax works very well on GPUs but the Gromax execution of the classical part is of course not the bottleneck limiting factor in the calculations here shall we look at some of the other ideas? Yeah, what is the best way to refine the energy high-tech for I think also answer to that the best idea is to sort of look at webinar series on best practice in QMM there was a lot of talks about this accurate reaction and activation energy also with validation of your size of QMM system for example and higher level methods I think who is Ulf Ruder he talked about this higher level of theory and validation of QMM models Yes, Arne? Yeah, I think Ulf Ruder was talking about looking at systematically increasing the region size and number of QMM and having guidelines so his webinar talks about guidelines rules of thumb for how far away from the active site and how you know the effective inclusion of more and more I think Adrian Moholland's talk also talked about different levels of theory in it Okay, so looking at how two small molecules react with one another through QMM I did not quite question what do you mean if you mean reacting molecules, reacting molecules should react with QMM because in MMM you don't have any on breaking typically so yeah, I would suggest to clarify the question Yes, you can look into small molecules reacting with one another using for example the same umbrella sampling technique no problem critical perspectives on dealing with non-parameterized ligand modified residues can trust under chamber I think it's a more general question about the molecular mechanics rather than QMM but what I can add here is that if you will follow the anti-chamber protocol what it uses to parametrize your pamper is a 14-amber 0.3 force field yeah, you could trust I mean the whole amber force field is built upon the same approximation so if you do it quite accurately then yes, at least it will be not less you do not produce patch error in comparison to the other residues so what are some pitfalls what we could make our own decisions there is a whole discussion about the wrong decisions again in the best practice workshop so if you're really interested in that please follow that I think in the final panel discussion there was talked a lot about the wrong decisions there are failures so even the high I mean it's nothing wrong to be wrong yeah so a lot of scientists even a high level of scientists who are good at workshops that they also show where they are failed and sometimes they fail really critically and they need to scratch the years of job years of computations or reduce them and there is nothing wrong in just science there is no success without how it's called, without downfall I would say that one of the take home messages from that best practice workshop part of the reason we organized it was that it's I mean it's great that we have the interface with Gromax to CP2K it's just the only thing to be aware of if you're using this it's just that it don't not to treat it really like a black box to be aware of that but I would like to move through this course of the relative benefits or pros and cons of the different functionals what is included in different levels of theory and not to just blindly use a functional because well it's the default and you know it's probably fine it might be but try to look at looking at validating this somehow and the best practice workshop gives some examples of how you can know about webinar talks about one example of how you can validate things so this is something to be aware of and that's about the QMM simulation approach as a whole or modeling approach rather than using CP2K for example I mean it's just true whatever software you use yeah it's always will be true for any software you use you always need to validate what you are doing also in classical molecular dynamic solution you also need to do for example see that your system starts deviating a lot from the crystal structure it may be already a warning that you are doing something wrong usually but yeah additional tutorials practicing QMM simulations with different scenarios using proteins after the course can you generate metal and parameters for QMM and only using MMM okay so it's again about the parameter generation for parameter generation it's better to follow the protocol and generate how usually they are generated using the using the quantum mechanics indeed in the course but you need to follow the protocol pretty closely yeah for under chamber or for char GUI I guess also that's the second one who can produce you so yes so there's an idea can you extract the parameters on QMM but it's not the best idea to do that because usually you are forced to this parameterize it is a different level of theory okay can you go a bit further how can we use chromax Cp2k to calculate reaction profile mainly it's a heavy abstraction so there is now one way which I showed to you is umbrella sampling you can do umbrella sampling and you can perform this kind of standard approach with most of the people using in real life in real situations because it's the most convenient way for now we're also looking at some additional ways how you can do this for example if you look into the Microsoft there is now method called accelerated weighted histogram free energy method which supposed to be a bit better it should converge faster but for now it is still under the consideration if there will be such things I think I will make an example of how we can use that it's one of the targets for us now okay there is some question in the chat also about the DFTB if you want to do DFTB with the interface technically Cp2k have DFTB capabilities and you can do that but it's on your own risk because Cp2k Cp2k implementation of DFTB is not quite well in writing and it's all very stable and many people complains about that so for now I would suggest you still to use all the implementation of Thomas Kubart with a 28 in chromax I guess but we are looking into involving also Thomas maybe somehow and make the DFTB interface with a newer version of chromax it's one of our next targets probably so about the machine learning approaches so Andrew asking so they are playing now with ASIA-ANI force field I guess that machine and they want how it can be combined also with that with the chromax so yes indeed we are not done on the interface but also our colleagues from TTH they've done a whole application programming interface how you can implement your own force fields any external forces and so on by yourself yeah if you are skilled enough in the C++ programming and one of the examples how this interface works is our Cp2k interface it also works through that there is also I think density fitting approach it works through that API down in chromax so yeah there is a whole machinery using which you can implement your own force providers so you can provide any external force and chromax will integrate something to the simulation so yeah it looks very promising I also promised at some point to do this to maybe implement this ASIA-ANI force field into the chromax using this but we'll see so I think it's worth to try at least extension to the reaction profile question if one needs to break a bond the atom transfer from ligand to protein can that just be done with a pull command in a Braille sampling or there is another way the best idea how you can do this reaction profile how I suggest you to do that reaction profile in general with a Braille sampling so first you do pulling simulation where you pull your system from state A to state B using this pulling with non-zero velocity so you basically put this pulling velocity to some value and pull the system from one state to another it will create you some structures along the pathway then you pick up that structure evenly spaced along your reaction coordinate and start a Braille simulation so that with a zero velocity that's usually how it is done now in the Braille simulations so it needs to be done through the pulling coordinate this answer to your question the way how you do this in Gromax is pull it's pull code pulling code so that is okay so for metal lines so it continues also for metal lines yeah I think Andrew gives really good paper on parameterization of metal lines also don't forget that the metal lines probably if you want to parameterize them well you need also to parameterize them in complex with the amino acids which they are bound towards yeah so you need to make one huge residue which will contain metal ion and amino acids which are connected to it yeah so this is how you should do that in reality so I think we covered all the questions so which I saw in the chat in the file also also about the metal ions I would suggest you really once you do in the metal ions with CP2K for example please be very careful with the basis that you are using and with cutoff for the plane lights you are using so metal ions is one of the things which are kind of not so easy to converge because they have usually a very high speed it could have for example iron ions they could have a high spin states higher spin states in the singlet and this will really slows down simulations and lead to some numerical instability in quantum mechanics so always check for if you have a metal ion in your system and you can use it to do the measurements of cutoff and take a big basis that's what I suggest you to do okay well I can just wrap up then if there are no more questions again we've talked about it a couple of times already we've raised it again and again because hopefully this will be useful so if you want to continue today or tomorrow to sort of extend you can just basically attend this workshop retrospectively by looking at the listening to the webinars and the panel discussion so here lead here some of these external speakers, the experts together with Gerhard Ruhnoff who is also in BioXcel tried to tackle some of these real challenges surrounding the use of QMM for modeling simulation much more generally so not specific to CP2K so a lot of the aspects that might be useful there to look at how people actually tackle these issues what things can go wrong, what to look out for so when it comes to using Gromax with CP2K or CP2K standalone we have BioXcel has a support form ask.bioxcel.eu there is a section on the form for QMM so actually in the schedule on the course materials page in the wrap up section that I've put in just recently there's a whole list of links there's a link to the form there as well so finally I just wanted to say well let me quickly just share the page that I'm talking about just to point out some of the links there so yeah so we have here the slides the feedback server links there then there's a link to the Dimitri's modified version of Gromax with the interface integrated and there's a lot of different branches the branch is relevant for the version of Gromax used on R22 during the course is a 2021.1 Plumat branch installation instructions are in install dev as Dimitri mentioned there are links there to the QMM best practice guide to the workshop there's a link to a paper there which might be useful when it comes to considering functional it's sort of a warning a guide and a warning to the zoo of available DFT functional so that might be something to help you make some choices as well. A link to ask by Excel form and there's a link to various kind of useful maybe scripts and further tutorials developed at least in part by us that might help you in future so with that I would like to thank Dimitri and Emiliano for contributions Holly for her session as well and I'd like to all thank you all very much for attending and do get in touch on the forum if you have any other questions to follow up on other than that I wish you very good rest of your day Yep, very good. Thank you Thank you for your link whatever you have


The Bikini Bottom Horror Yo what is up you guys, Realistic Gaming here Today we are on Parab B19 Animation Channel and we're gonna be reacting to his Bikini Bottom Horror Remake Now this is a remake, I actually found out that somebody made a comic before this was an actual video Now if we go over here to this website I'll put the link in the description below It is actually a comic as you can see here And then this guy over here Parab the guys that were about to react to He made it into an actual animation Which is pretty amazing And happy Friday to everybody I hope you all have an amazing weekend by the way And let's begin with this Bikini Bottom Horror Animation Alright uh, press start There is Patrick Well it seems like they're going jelly fishing How awesome The last few days Patrick has been acting very strange I hope bringing him here will help Hey Patrick, ready to catch jelly fish? What's wrong with Patrick man? Catching? Have you ever thought well jelly fish feel when you capture them Fear or anger? But when we finish playing we set them free Seems like Patrick isn't too happy of this Freedom? Tell me Bob Do you know how starfish feed? Oh yo, what is wrong with him? Let me...  With the net catcher You know what I'm talking about Dude, they're runaway SpongeBob That does not look good Oh man Alright so Patrick I don't know what's wrong with Patrick Oh he's right behind them Oh dude, he cut his leg He shot like some acid at SpongeBob's leg or something Help Oh he's missing the leg now Patrick don't do this man This is your best friend Your best pal How can you do such a thing? Why? Why do you do this Patrick? You and I are best friends Best friends You and Mr. Krabs just used me Oh uh what? What are you talking about?    That is disgusting man What did you do Patrick?  Where's SpongeBob?  I think it's so weird Oh do it Cut it off Sandy Cut that thing And there she goes It seems like he cut it Oh that's what you get man For killing SpongeBob He deserves it Oh well Patrick That's what you get my Oh she has like a harpoon gun I will only ask you one more time Where is SpongeBob?  He ate SpongeBob? How could he do such a thing? What did you do? Oh what did you say?       Oh there's an entire army Now there's an entire army of Patrick's Food you look tired Sandy ha ha I am hungry Dude now there's like 10 of them How long do you think you can keep this up? All right so it seems like if he slacks him It doesn't do any damage I could go on like this all day I don't know if you can Sandy there's a lot of them Oh Squidward Oh it's a Rambo Squidward He's came to the rescue Oh not the clarinet come on We all know he's the worst clarinet player Oh he's playing a song Wait I think he's gonna put them out of sleep Music what is that sound? They're all down there The clarinet Quartz the clarinet Sandy it's Squidward Why do I feel so tired? What's going on no Oh they're bleeding from their eyes All right so he put them to sleep with the song From the clarinet What happened why they're asleep? You might want to ask Squidward that question uh Sandy Squidward All right so Squidward came in to save her Because she was gonna die bro Sandy I can't mess as fast as I could Are you okay? Squidward thank you very much You saved her bro You saved the day man All right oh and now they gotta go with Mr. Krabs Oh I saved me Wait oh it's it's SpongeBob Squidward are you okay? I'm glad to see you help Sandy But I have to go there are still more of these creatures Wait Squidward Those things will wake up in a while I recommend that you leave the city as soon as possible I know what happened with Bob But nothing that happening is your fault So I will go with you to catch the real responsibility And I know exactly where they're headed Where to Mr. Krabs Oh they woke up I told you guys they were going for Mr. Krabs The Krusty Krab It is very strange Where is everybody? Not a single customer has come Good old Mr. Greedy Krabs Not even Bob Squidward showed up for work I think it's better to close for the day Patrick just pulled up to the Krusty Krab Oh he's all covered in blood Patrick my favorite client Do you know where Bob or Squidward is?   Well I did it to him What you have done to me for many years I remember everything Mr. Krabs Money money money money money That's how I miss Krabs When you discovered the regenerative properties of my starfish You decided to steal part of mine of me And you created an artificial Patrick to use for your benefit Oh that is nasty bro Why is there a mini baby ugly looking Patrick? And for years you used it to create your precious Krabby Patty Oh I remember this So in reality the Krabby Patty meat is Patrick's body Like they chop him up and they put it in the Krabby Patties That is so wrong man Wait so SpongeBob knew this entire time?  Merriman Levo has taken the form of a star And is destroying the city Oh Merriman the Bionicle boy Evile You don't understand the meaning of that word Oh he's triggered But I do What Wait what just happened Merriman Oh it was Patrick on his face Because you know he has like a starfish to cover his mouth Bro I did not see that coming Wow that's the end So it seems like the bikini bottom got overran By the plague of Patrick The wrath of Patrick Whatever you want to call it man It's like nobody survived that thing If you guys enjoyed the video Make sure to slap the like button If you're new to the channel Make sure to subscribe And turn that notification bell on And hit all notifications when you do so So you won't miss a video when I upload And all that good stuff Alright you guys Well thank you guys for watching And I will see you on the next one Peace


Every Margarita COVID-19 edition. It's a post-COVID world, and independent restaurants are fighting for their lives. With California recently joining other states and relaxing ABC laws, one way some restaurants are staying alive is by offering to go cocktails. Sonora Cantina and Big Bear is one of them. Perfect. It's great to be out again. So just a quick word about me being here in the first place. I have a handful of friends who are healthcare workers, and I've talked to them at length about stuff that they've seen based on things that they've told me. Personally, I am mentally and emotionally okay with being here. I would not encourage anyone else to do this if they weren't comfortable doing so, and I certainly wouldn't get down on anyone if they didn't want to. I'm just grateful to be here. And yes, this is a Margarita. I'm so happy right now. We were initially gonna get our food and drink to go, but because nobody else is here, the owner is kindly letting us enjoy our food and drink on a patio because she is a badass, so, cheers. And that is a Margarita. Yes, in all likelihood, this is just tequila and sour mix, and as far as sour mix goes, this isn't the highest quality sour mix, but the fact that I'm on a patio drinking a Margarita, about to enjoy some delicious food makes this the best damn Margarita I've had in months. Now, because I'm a professional, I didn't do a liquor research, but we ate here yesterday and the food was great, so naturally we had to come back. Thank you, I love you. Can you believe this? I can. How long before we're all able to enjoy experiences like this as anyone's guest, but I do love the restaurants who are doing everything they can to stay open. So the current owner has been in charge for the last six years, but her mother was actually a waitress when the place opened, which I think is super badass. Nope, and I did find out that this place opened in 1990, which makes it a proper neighborhood institution, but my food is here and I want to eat it, so let's check it out. Crispy taco. And for a brief shining moment, life was normal. Again, I'm deeply thankful to the owner for letting us sit out here on the patio and enjoy our food picnic style. We wouldn't be here if anyone else was here. If you liked it, like, consider subscribing, if you haven't already, and if there's a place you know that's doing margaritas to go, let me know in the comments. I'm Zach and I'm gonna drink every margarita in LA, and at least one in Big Bear.


Is that good? Is it like sweet pain? No.  Just like if you were to feel pain in the penis during sex, it would be agony. Sweet pain or meet-her-dirt is a Bollywood song concept. It doesn't apply over here. But if you do feel that your penis is very thick, then it is your responsibility to ensure the comfort of your partner, particularly if you have multiple partners because they are not going to be prepared for this. So here are a few things that you should definitely be doing. Along with a condom, you also always need to carry some lube because your partners are going to need a lot more lubrication than normal. Also, Google the best positions for


So what's your mantra to stay ages ahead in your professional life? I think you have to always have a growth mindset that you have to keep on improving, be with people who are like that and that's how you improve and that's how you grow ahead. What's one formula that you think fits across all professions to stay ages ahead? I think it's simply just being long term ambitious. So a lot of people are either not ambitious enough or when they are ambitious they are ambitious on a very very short term basis. You have to be a 5-year-old, 10-year-old, 15-year ambitious business.


ld like to start thanking the organizers for inviting me here so first let me tell a few words about where I work so I work in a private company who traditionally says high performance quantum computers the kind of computers where you run your DFT computations and they have customers like you who want to understand whether they could get some help from having some quantum processors inside these HPC quantum systems so in the quantum R&D lab where I work the question we are trying to address is in if and how we could make use of some quantum processing power inside a supercomputing architectures and in fact last time I came to Trieste I was on the classical side so I was trying to solve material science problems with classical methods and I kind of always run into an exponential wallet and as you all know when you do strongly correlated physics there is always an exponential somewhere so if you do a diagonalization of your Hamiltonian or FCI techniques there is an exponential in the size of the system if you do quantum Monte Carlo there is an exponential in size or in temperature or both or when you do tensor network techniques there is also an exponential in the entanglement in your wave function so whatever you do on a classical computer there is somewhere an exponential so if you are doing your computations you always try to find smart ways to go around the exponential problem but in some regimes of interest you are stuck by this exponential side on the other hand now for a few since a couple of years we have first prototypes of what people call quantum computers these quantum computers are physical experiments with for instance superconducting aluminum with trapped ions which are trapped in quantum dots or photonic circuits or for instance Riedberg atoms which are trapped which are trapped and the premise of these quantum computers is that they since they have quantum physics inside they should not have an exponential wall because they have entanglement built in a way and I put a question mark here because what I will try to show you today is that indeed quantum computers do have some promises of some speedups compared to classical computers but they also have exponential somewhere in the form of decoherence which kills the quantumness of the machine as time goes by and that's a big issue today that people are trying to solve to make them helpful for solving strongly related problems and so the outline of my talk is going to be in two parts so first I'm going to be to go more on the optimistic side let's say and try to tell you what quantum computers can do today to solve many body problems and then I will try to shed some night on some experiment that you probably heard about a couple of years ago Google claimed they had reached so called quantum supremacy namely that they had done something that a classical computer could not do and I will argue that their claim can actually be countered by using many body techniques on a classical computer so let's see what quantum computers can do for many body problems so as I said quantum computers are just controlled many body problems they are more less controlled they are more less open but they are many body problems which means that from a theory point of view what they realize is some strongly correlated problems for instance superconductors realize a Bose-Herbert model trapped ions realize a spin boson model trapped spin in a quantum dot realizes a Fermi-Herbert model or in a low energy limit the Heisenberg model and similarly readberg atoms depending on which levels you are looking at and how they couple to each other may realize an Ising model or an XY model and why am I doing this list of models is to tell you that since there are synthetic many body problems they can explore exotic portions of large Hilbert spaces and this is what you want to explore when you want to solve material science problems and now I'm going just to introduce a bit of vocabulary about quantum computers the building block of quantum computers is what is called a qubit and a qubit is nothing more than a quantum two level system or a spin which has zero or level one which you may think of as level or as spin down and spin up spin up if you want and the key property of this two level system is that it can be in a linear combination of the two basic states or in a quantum superposition and when you put several of these qubits together then the wave function can be decomposed for instance for two qubits as such and you see here that if you have two qubits you have four components to the wave function and if you have n qubits you have two to the power n complex coefficients which makes it hard to simulate a quantum computer on a classical computer because in principle you need to store two to the power n complex coefficients which of course you try not to do in practice and when people say I want to do some quantum computation what they actually do is that they want to manipulate the state of their quantum computer by basically evolving the Schrodinger equation and the degree of freedom they have in order to manipulate this state side is just they are going to devise a clever H of t so their Hamiltonian as a function of time is going to be what they change over time to reach some sort after state and at the end of this evolution they can measure the state and there's a second key property of quantum computers is that measurement is probabilistic as you know meaning that suppose you are in a state in this superposition state and you measure along the z axis then you are going to get for instance state 01 with probability given by the squared modulus of the coefficient so that's just a quantum mechanics 101 and so you may have heard of quantum circuits quantum circuits are just a language to describe what your Hamiltonian as a function of time is or looks like so for instance if you see such a diagram that means that you have here five qubits because you have five lines so five two level systems and if a box here which is called a gate acts only on this qubit here it means that the Hamiltonian it corresponds to is a Hamiltonian that acts only on the first Hilbert space so it's basically for instance sigma x times identity and for instance if you see a gate here that acts on qubit 01 and qubit 03 it means that the corresponding Hamiltonian acts only on the first Hilbert space first qubit and the third qubit or the third Hilbert space so that's what people have in mind when they see a quantum circuit when they draw such a quantum circuit and now there's an important distinction to be made and that I will use throughout the talk that the quantum computers that we have today look more like these boats here that may be in the Trieste C in the summer so as you can see it's a boat which is quite small and not very stable and this is what quantum computers of today are like meaning that they have a very small number of qubits from 50 to 500 and they have what is called decoherence meaning that a state which is in super position like 0 plus 1 over square root 2 which we could say 0 and 1 at the same time like Schrodinger's cat becomes 0 or 1 or dead or alive after a characteristic time which limits the number of gates that you can actually run on your quantum computer and in practice today it means that you can run quantum circuits or quantum programs of a hundred to a thousand gates and after that basically your state becomes classical again so you've lost the quantum properties of course that's not what you want in principle in the future what people would like to have is more something like this so which is a big machine which is stable and large and with these quantum computers with a lot of qubits and of good quality what people hope to reach is hope to do is something called quantum error correction is a process by which you group qubits together so that when they are together they're better than a single qubit individual qubit and this is shown in such a graph here where here I plotted the logical error which is the error of several qubits grouped together versus the physical error or the individual error rate and you see here that when the physical error goes below a given threshold so when your qubits are good enough when you put them together it actually helps so when I put more physical qubits together you see that the curves here go down so the error rate is better and that's a very important property and that's actually the holy grail of today's hardware makers is to try to have physical error rates which are below the error threshold and then they know that when they group qubits together they will be better and better and even exponentially better important property but today we're standing basically here in this region so today we cannot do quantum error correction so what I'm going to talk about today is what one can do with so-called NISC quantum computers and the goals that I'm going to set for myself is let's say I want to solve the electronic structure problem and I'm going to write it in a second quantized formalism with a kinetic term an interaction term and I have N orbitals you see here that I have N to the 4 terms in my electronic structure Hamiltonian which means that roughly speaking my Hamiltonian is a sum of terms with a number which is roughly speaking N to the 4 terms that's what I'm going to start with and what I want to do is find for instance the ground state of this Hamiltonian and if I can do it then probably I can extract some forces and at some point I would like to have access to excited states to do spectroscopy and I may also want to do dynamics for instance but today I will mainly focus on ground state energies and something that one would like to do with a quantum computer which has no errors or which is error corrected which we don't have today in the lab is something called a quantum phase estimation let me tell you a bit how this is supposed to work so suppose we define a unitary function exponential minus IH which is the Hamiltonian whose energy I want to find and if I find an eigenstate psi of this Hamiltonian this is also an eigenstate of the unitary such that if I apply the unitary to psi I find exponential of minus E so that E the energy that I'm looking for is the phase, it plays the role of a phase and now if you want to find a phase in physics what you do is interference or interferometry so this is a young slip kind of diagram where I shine a light and if the two and since I see here with my two slits I defaced the two beams with respect to each other and I can see an interferometry pattern on my screen and now if I put several of them together I see an interferometry pattern which is more peak so that I can have a more precise estimation of my phase well what a quantum computer does when a computer does with quantum phase estimation is precisely interferometry and the circuit the quantum circuit that is done in the quantum computer looks like this what you do is that so you have to think here this is like this qubit zero is like your light that you start with and you split it into like with two young slits so now the state after this gate here which is not the Hamiltonian but a gate called the Hadamard gate then you're in a superposition state then you have a gate here which is a control unitary you don't really need to know what it does but what you know is that after this gate the state of your qubit here is zero for the first ray of light if you want so this would correspond to this beam here plus some defacing times one so that would correspond to the second beam here and then you apply again a Hadamard gate to have those two beams interfere with each other as you would do with Machlinder interferometer for instance and then if you measure here this qubit the probability of getting zero is going to be the famous interferometry pattern now if you if you replicate this idea to a case with many of these slits you have in fact more qubits here to do the interferometry experiment and at the end what you need to do is not a Hadamard gate but an inverse Fourier transform as we do in interferometry what you read on the screen is basically the inverse Fourier transform of the transmitted intensity here and when you read something here what you will read is actually the phase of your unitary which is the energy of your system and when you do this procedure you actually get an exponential advantage with respect to what you can do on a classical computer now this is all good but in practice you cannot really do it on today's computers there are many reasons for this I can give you some we need to prepare an eigenstate to start to start this this eigenphase estimation procedure which is something which is complicated to do because if you want to prepare an eigenstate you need to know about it or you need to do an adiabatic preparation for instance which is a long process and therefore the coherence will probably kill your state before you have prepared it now suppose you have prepared it then you need to do this controlled unitary operations in the phase estimation procedure and these are basically give rise to very long quantum circuits and they are too long for the coherence times that we have today and finally also the Fourier transform is also an operation which requires the number of gates which is incompatible with today's coherence times so that's something that is very nice in textbooks but we cannot really do today so now what I'm going to focus on what we can actually do today which is something which is called the variational quantum solving it's not new it's just a variational method what you suppose you have is that you you give yourself a family of variational states theta are going to be my variational parameters and I know that the matrix element psi theta H psi theta is larger than the grand state energy so what I'm going to do is try to optimize theta in order to minimize this variational energy and the way that I'm going to do it on a quantum computer is by having a combination of a quantum computation and a classical computation I'm going to use my quantum computer to compute the energy of the quantum state this is a good idea because the quantum computer is probably better suited to do this than a classical computer then I'm going to get my energy and find new parameters and so on and so forth until I converge my variational parameters the classical computer is going to give my new parameters and so in practice the way it works is that let's say I start with some variational parameters I prepare a state on my quantum computer using a quantum circuit with some parameters which can be rotation angles for instance at the end here I can measure some observables and these observables are basically the observables which combine together give me my Hamiltonian so these are the OI terms and my Hamiltonian so they are n to the 4 of them if I have n orbitals then I repeat this measurement over and over again to get my averages so there's here a statistical error that I'm doing then I combine the OI together on my classical computer I get my energy and based on the energy or its gradient I can get new parameters and so on and so forth so in principle this is cheaper than a classical computer because the classical computer here this would require an exponential computation at least in principle so all I gain compared so the good part of this method is that here I can choose my variational state such that it's compliance with the limitations of my quantum computer so I can choose a circuit which is short enough that it can fit within the coherence time of my quantum computer then I can also be clever about how I initialize my variational parameters I can pick an active space I can do all the tricks that I can do in classical computations I can also be clever about how I group the terms in my Hamiltonian so for instance if I know that some operators commute with each other I know that I can compute them simultaneously and so on and so forth so the point is that today what we can do with this method is do first proof of principles computation for chemistry or material science on very small molecules that would probably make you laugh when you look at the size of molecules you can do in a classical computer but nevertheless these are proof of principles and you can also do excited states with this method and most importantly these proof of concepts are starting points for more sophisticated methods that I will talk about a bit later of course there are some downsides that as always in variational method if you have too many parameters you may get stuck in in plateaus of the landscape for instance here you also have an issue that you may have too much short noise in the sense that when you compute an average in quantum mechanics you have a finite number of times that you do your measurement and that means that you do you do an error statistical error instead of getting the true expectation value and also probably if you use a very short circuit to prepare a state the state you're going to prepare is something that is not so interesting it's probably not entangled a lot because if you don't have enough time to entangle your system the state you're going to produce is not entangled enough so this means that today this method is probably too slow to get something which is going to be competitive with classical methods and also not enough accurate due to the intrinsic noise or the coherence of quantum machines today but let me let me nevertheless give you a small example so here let's take an example this is a CO2 molecule and I would like to have the energy landscape with respect to the bond length here and the angle here between the between the two bonds I have my Hamiltonian and here I know that the classical gold standard method for this type of molecule for instance could be a copper cluster with singles, doubles and maybe perturbative triples now I can turn this method into a quantum method by making it unitary because since I'm doing a Schrodinger evolution I'm always doing unitary evolutions on a quantum computer and therefore the ansatz or the variational state that I'm going to propose is something called unitary copper cluster which is basically a unitary version of copper cluster theory now that means that I need to prepare on my quantum computer a term a state which is the exponential of these terms times the Hartree-Fock state for instance and then I'm going to optimize the parameter theta here so there's a whole machinery how you do prepare those states then one thing you need to do is convert this exponentially in a circuit and for this you're going to do a very simple trick that we know from classical theoretical physics which is to compose the t minus t dagger as a sum of operators and then I approximate the exponential of a sum as a product of exponential and for each term I can then build a small quantum circuit so this is something that people know how to do routinely today the problem is it gives very long circuits and so what people have come up with in the recent years is methods to reduce the size of the circuits without using accuracy and one example is an iterative technique where instead of having a variational state which is given from the onset they grow the size of the variational state adaptively and the way they do it is that when they want to grow the size of the variational state the new operation or the new gate they add is the one such that the gradient of the energy with respect to that to the variational parameter is the largest so that their gradient their gradient descent goes as fast as possible and this can give quite very small results here are results we obtain in our group where you can see here the grand set energy as a function of the variational iteration for several molecules up to 20 qubits which means 10 orbitals which means it's 10 orbitals times 2 and so you see here that you can reach chemical accuracy a couple of milli heart rate really fast with this kind of method and of course I should warn you here that these are simulations without noise without decoherence so it's all good in a way let me give you yet another example which is another game that one can play in order to make the most of what we have today as quantum computers so let's suppose I start with my electronic structure Hamiltonian of course I have a freedom in how I choose the basis in which I write down this Hamiltonian I can do a basis rotation from let's say the basis C C Q dagger to C T the Q dagger and this doesn't change my problem it just changed the representation of the wave function and of the Hamiltonian and of course I can try to exploit this freedom because different bases have a different sparsity and I can use it for my quantum computation why so let's suppose the state I'm looking for in my original basis is 1 1 or up up let's suppose my new basis is C 0 plus C 1 over square root 2 and C 0 minus C 1 square root 2 then the same state in this basis is written in this way now if I ask you to build such a state on a quantum computer this one is much easier than this one because basically you have more terms so you have more gates in the circuit to build this one which means that in one basis you have a very short circuit so the coherence is not going to kill your computation but in this basis the coherence is going to kill your computation so you'd better find the basis in which the way you write your wave function is the shortest and there's a one known basis to do this which is the natural orbital basis which is used a lot in quantum chemistry and in material science this is the basis that diagonalizes the one particle density matrix and so what you gain basically is that if you go to the natural orbital basis you need shorter circuits and therefore you need less coherence to build the state of course it comes at a price probably the Hamiltonian expression in this basis is not as sparse as the one you had in the original basis so there's no free lunch but basically here what you did is you put more burden on the classical computer and less on the quantum side and this is the game that people are trying to play today to adapt to the coherence they have on their quantum computer by adding more classical power so it's really a game of hybridizing hybridizing the two computations and another example of this hybridization of classical and quantum computation is suppose you want to tackle a problem that I do not need to present here which is the Hubbard model one way would be to attack it directly on a quantum computer another more clever way would be to say let's do some embedding method like DMFT or Goodsviller or slave boson or any embedding methods or DMET all the embedding methods you may think of this kind of method allows you to do a mapping between the original extended model which can be in the thermodynamic limit to a model which can be called impurity model or fragment which is much smaller and therefore can fit on your quantum computer and then you can solve this much smaller model and yet still a many body problem on your quantum chip and this is something we did in our group and here so as an example of results you can get is I plot here the quasi-particle weights which is an order parameter for the much transition as a function of the Hubbard interaction at some point what you expect is a quasi-particle way to go to zero which means you have turned we have gone from a Fermi-Liquid to a Mott insulator and what you can see here is that this is what you can get on a classical computer because here of course in this case I can do this computational laptop so on a laptop I would have gotten this black line here and what I get on a deco here quantum computer so doing emulations is these yellow points here which as you can see are not perfect they are far from the black line but this is the best more or less the best you can do today so it gives you an idea of what you can do today if you tune your computation by doing some tricks so this is the conclusion of part one which is the largest part of the talk so today we have hardware and software progress we have many variational algorithms and sophistications of them but we don't have useful quantum supremacy yet two years ago or three now Google claimed that they had reached quantum supremacy and I'm going to explain the five remaining minutes why on the one hand we have something which is not useful and on the other hand some people who claim we have very powerful quantum computers so just give me so let me tell you what Google's game for supremacy was what that is is that they took their computer which had 53 qubits and they measured bit strings so they measured the state at the end here of their computation if they had a perfectly bad quantum computer they would have got they would have gotten uniform bit strings so basically the probability of getting one bit string would be one over the number of bit strings which is one to the which is 2 to the power n 2 to the power 53 so if they were to draw the histogram of their bit strings with a perfectly random quantum computer they would have gotten a peak here centered at one over 2 to the power n if they had on the other hand a perfect quantum computer they would have gotten a distribution here called Porter-Thomas distribution and the goal of their experiment was to understand how far the bit strings they had gotten out of their quantum computer was from the Porter-Thomas distribution and to do this they measured a quantity called the cross entropy benchmarking fidelity which we don't really know we don't really care what it is what we're going to see is that we can have a rough idea of what this quality is by just making a product of the quality of each of the successive operations that they did in their quantum computer so here I'm basically doing a multiplication of the fidelity of each operation so two qubit gates one qubit gates without errors and what I get here is a number dot 15% so it should be 100% for a perfect quantum computer so the quality of Google's results were dot 2% if I do a back of the envelope computation and that's also what they measured when they did their computation yet they claim that with such a quality which is not good they had something which was much much better than what classical computers could do and the reason why they claimed it is that it's really hard to do a classical emulation of a quantum computation the way people do it is usually so there are many ways one way is that you represent your quantum circuit as a tensor network so basically these tensors here represent these boxes here represent tensors and you basically contract or multiply matrix with each other and since the matrix size is exponential these computations are always exponential and some people have tried to catch up with Google and the first estimations were we could do this in two to the point days then some people went to also 20 days, 5 days a couple of seconds so there were lots of attempts to reproduce Google's results but they all had a flaw which was that if Google were to add one qubit or one layer of gates to their computation the time of these methods was exponential because by default it's all exponential so Google was right to say they didn't really care about these claims in a sense so here what we came up with is another idea which is let's use the fact that entanglement is important in quantum computations or in other words if I have a classical state which is not entangled then it's very easy for me to do a classical simulation why because if I have a classical states or product states or a slater determinant if you want I can always represent the tensor corresponding to the wave function as a product of the amplitude of each of the Hilbert space states and I can now try to refine this statement by saying if it's weakly entangled then it's not going to be a product of potatoes but basically a sum of a product of a few potatoes which is called a matrix product state in the tensor network parlance and I can also then once I have a matrix product state representation for my state I can try to compress it by reducing the dimension between these potatoes between these tensors and this is the game that we played and I'm going to cut to the to the final slide to tell you the final results which are here here this x-axis here is the compression that I do or it's the inverse of the compression so here I compress a lot on the left and I compress not a lot here on the right so here the computation is quite fast and here it gets longer and what you see here in gray is the level of noise, the level of quality that Google could reach so my goal here is to go into the gray area if I go in the gray area then I won the game and let's focus here on the dash line which is our best result you see here that if I don't compress a lot my average error per gate is 5% and as I increase or decrease the compression level or increase the bond dimension in my tensor network you see here that I can go into the gray area and the time it takes me to get to the gray area is a few hours so it's not the 200 seconds that it took Google to do the computation so it's still more time but my claim here is now that my method since it's a tensor network method it doesn't scale exponentially it scales linearly with the number of qubits so I can go to 200 qubits and I can still produce samples which are sampled with the same distribution as Google in a time which is comparable with Google but here what allowed us to do the simulation of the Google simulator is that the entanglement level that they had reached in their quantum computer was so low that it was easy for me to do it on a classical computer with a tensor network computation I'm not saying that this was an easy computation for us we thought a lot about how to do this matrix product state representation and how to do it in a sophisticated way but it tells you that today what we learned is that with today's quantum computers the level of entanglement that you can produce in the wave function is not high enough that you cannot do the same thing better on a classical computer yet there is really steady hardware and software progress that makes us think that realistically in a couple of years I don't know how many don't ask me we will probably get to a point where for some parts of a quantum many body computation you could use a quantum processor to speed up some parts of the computation and with this I thank you for your attention and sorry for the overtime thank you very much Thomas perhaps I use my position and ask the first question because what is for me not clear is why with these quantum computers one can only do unitary propagations because what we would like to do is e to the minus h times t not e to the i h t so it's a very good point and in fact people have tried so people have tried to do imaginary time propagation to get to the ground state and so it does work on very small problems the problem is that since it's not natural to do it on a quantum computer since the evolution is unitary you need to play games or there are some tricks to do this imaginary time evolution and this incurs an overhead which is in fact exponential in the correlation length of the state that you're trying to propagate in imaginary time so that by doing this kind of weird thing on the quantum computer that is imaginary time evolution you have to pay an exponential price in the correlation length of your problem so people are trying and they have tried there's another you could do it in a slightly more sophisticated way by doing afqmc type of computations where you do an imaginary time evolution but then you transfer your interaction term and then you try to use your quantum computer to compute the overlap that you need when you do afqmc by using a guiding way function and this is something that Google tried for instance and they claim that it works well so there is a way in a sense to do imaginary time evolution but it's more sophisticated good so questions from the audience this is here exercise thanks for the very clear talk I had a stupid question so in the example of the Hubbard model you plot z as a function of u and for small u or even zero u the result is surprisingly bad what is the bottleneck there yeah so it's a good point so here that's because we were too honest so here what we did is a computation where we took the same variational state for all the different use meaning that we kept the circuit with fixed length to do the computation for small u and for large u which is too honest in a sense because we know perfectly well that for small u a very short circuit or a circuit which produces a very a state which is very close to a slider determined would be enough and so if we had used the adaptive method that I had mentioned just before so the fact that we can grow the size of the ansatz in an adaptive action then we would have a point which is really on top so really the achievement of this method is the fact that for u equal to which is very close to the bond transition we get a point which is very close to the black line but indeed this is a very nice remark okay other questions yeah obviously on the other side thanks for the nice talk I may have missed the point but in the physical realization of the qubits you said that you implement some kind of models the upper model, the spin boson but the quantum computer should be universal in the sense that we want to solve I don't know superconductivity or the ground state so is this possible so there is an overhead in let's say mapping one problem like the spin boson on the upper model and what is this cost I understand that you can interface your quantum computer with a classical computer that does this mapping you do the simulation and you go back what is the effective cost in doing this in your implementation and eventually in a real full quantum computer okay so it's a great question and indeed it's something we have to solve before doing the computation so for fermions it's quite straightforward in the sense that fermions are occupied or empty which is very similar to a two level system so the mapping is quite straightforward the price to pay though is that a term which is local in a fermionic Hamiltonian is going to be non-local in the spin language or the qubit language because it has to you have to pay for the anti fermionic the anti commutativity property of fermions so for fermions it's quite straightforward but you have to pay a price for bosons it's a bit less straightforward because bosons have several levels so basically if you want to keep let's say a number two to the power m excitations for one bosonic mode then you need m qubits probably if I did the math correctly so you can map a bosonic mode to several qubits and you choose the number of qubits to basically match the highest number of excitations you think there are in this particular mode but you can do it and the difficult part is that there are several ways to do these mappings so for instance to map a fermion to a qubit there are at least three or four ways to do this and they have different properties which basically the difference between these different mappings are roughly speaking visible in the Hamiltonian that you produce at the spin level so for instance if you start with a Harvard Hamiltonian you have only local interactions if you use one of the mappings you will have an interaction which becomes non-local so if you use another mapping which is called Bravi Kitaya for instance then you have something which becomes logarithmically local so it's local plus some logarithmic corrections and this is something that also people are playing ways to try and optimize so this is also a big study a big field of study also in this field okay are there more questions obviously we are on the other side anything more here on this side I will not come back very interesting talk I had a kind of naive question that I never really had straight in my mind so I was under the impression that and maybe also you touched on this that if you had a state and you wanted to propagate it in time that clearly was something that was sub-exponential but in principle if you wanted to find the ground state of a general many body Hamiltonian then that was you still had to pay an exponential cost even if done on a quantum computer is that correct? that's correct so that's more or less hidden here in the fact that when you do here your phase estimation experiment there is a propagation here u to the power 2 to the power n which is exponential in time so the difference is that if you do imaginary time propagation on a classical computer you also have to do this on an exponential time to get what you want to get but in addition you have some sign problem which is also exponential if you say do AFQMC or Monte Carlo methods here you have to pay the exponential price of the duration for which you're doing this run but there's no sign problem because we're not on a classical computer so that's maybe another important observation that when you compare classical computation to a quantum computation what matters is the ratio of the run times for both and this is actually something that people who do quantum computations don't show often they say oh I did a molecule but they didn't they don't say that with your laptop you can do this molecule in a much shorter time so what matters is really the ratio and also the scaling of this ratio okay so thank you very much Thomas again so this concludes the session of talks and I remind everyone that we have posters very soon in some minutes in fact and the posters are outside here in the outside this hall and in the corridor around and I feel that Nicola has something to say yes for those that don't have their own poster please you can pick them at the you can ask the guard to pick them up there are still five people that have not taken the poster so okay that's it so enjoy


Hi everybody, happy Sunday. I'm Joe for jaspyscasebreaks.com and that is 2020, 2021 Panini Prism Basketball Cellopack Break number 113 with six of those hip parade dual case spots being given away. We have to do one more if you're watching live and sell some spots straight up and then we're in Breaksville. And if you win spots, yes, you will be part of that Black Friday Cyber Monday promo. But first let's do the break itself. Big thanks to this group for making this happen. There are the teams right here. Let's roll it. Let's randomize it. Three and a two, five times for names and teams. One, two, three, four, and fifth and final time. Three and a two, five times for the teams. One, two, three, four, and fifth and final time. After five we got Portland down to my Lakers. All right, here's the first half of the list right here. No trade windows in these. There's the first half of the list. There's the second half of the list. And let's sort by column B alphabetically. Let's just print and rip. Here's the file print out hot off the presses. Thanks everyone for making this happen. Bit of dust right on my monitor. All right, we got a rookie silver Xavier Tillman and red, white, and blue John Wall, the Vita Zubash and Van Blee. All right, so the Tillman will go to Austin and the Grizzlies. Nothing too crazy in these. At least for this one.  That's a JASPY exclusive too. New dice, new list. And it's gonna be top six after seven. Top six after seven, good luck. One, two, three, four, five, six, five, six, and seven in final time. After seven, so from seven on down, it's gonna be sad times. Very close, Nick, no cigar. Get him next time, everybody. In fact, there is one more of these we have to do. If you wanna give that a shot, go for it. Jaspyscasebreaks.com. We'll get him next time. Top six, happy times for Terry, Nick, Josh, Daniel, Daniel and Matt. Congrats to the top six. Not only are you in that break, you're also part of the Black Friday Cyber Monday promo. So there you go. I'm Joe, I'll see you next time for the next break. Bye-bye.