P. V. Coveney (University College London)

P. J. Love (Haverford College, USA)

F. Mintert (Imperial College London)

Quantum computing for quantum chemistry

Quantum computers – a new form of computer reliant on the counter-intuitive principles of quantum mechanics – have received much attention due to their ability to perform certain calculations rapidly, including the breaking of commonly used cryptographic schemes. A perhaps less nihilistic use is the simulation of systems which have an intrinsically quantum mechanical nature, such as molecules.

In chemistry, computational techniques are frequently used to simulate and calculate the properties of molecules, in order to corroborate theoretical predictions with experiment or to calculate properties for which experimental determination may not be feasible. Despite vast effort and remarkable successes in this field, the computational resources required for these calculations are frequently prohibitively expensive. Performing these calculations on a quantum computer could dramatically reduce this cost, allowing for more extensive and accurate molecular simulations.

Our work concentrates on how chemical calculations can be implemented on a quantum computer. Initially we are focussing on applications of the “Bravyi-Kitaev mapping”, a technique for representing molecular states on a quantum computer. We aim to further consider other details and collaborate with experimentalists to demonstrate the usefulness of these techniques for real calculations.