Chemistry on quantum computers with virtual quantum subspace expansion
- Author(s): Urbanek, Miroslav
- Camps, Daan
- Van Beeumen, Roel
- Jong, Wibe A de
- et al.
Published Web Locationhttps://doi.org/10.1021/acs.jctc.0c00447
Several novel methods for performing calculations relevant to quantum chemistry on quantum computers have been proposed but not yet explored experimentally. Virtual quantum subspace expansion [T. Takeshita et al., Phys. Rev. X 10, 011004 (2020)] is one such algorithm developed for modeling complex molecules using their full orbital space and without the need for additional quantum resources. We implement this method on the IBM Q platform and calculate the potential energy curves of the hydrogen and lithium dimers using only two qubits and simple classical post-processing. A comparable level of accuracy would require twenty qubits with previous approaches. We also develop an approach to minimize the impact of experimental noise on the stability of a generalized eigenvalue problem that is a crucial component of the algorithm. Our results demonstrate that virtual quantum subspace expansion works well in practice.