Quantum computing in computational chemistry workflows

The project aims to port parts of the computational chemistry workflow to quantum computers. Initially, we will identify promising steps by envisaging fundamentally new routes to problem-solving in computational chemistry, which might be suitable for acceleration by quantum computing. One promising step is solving the electronic structure problem since that is often the computational bottleneck. Possible algorithms are (a) to use the variational principle, which leads to a generalized eigenvalue problem that can be treated by a variational quantum eigensolver (VQE), (b) collocation, which also leads to a generalized eigenvalue problem, (c) propagation in imaginary time, which leads to Fourier transform, (d) diffusion Monte Carlo, or (e) density matrix renormalization group (DMRG) theory. The applicability of these and other approaches on quantum computers shall be investigated.