Computational chemistry on quantum computers

Abstract

We present computational chemistry data for small molecules (CO, HCl, F $$_2$$ , NH $$_4^+$$ , CH $$_4$$ , NH $$_{3}$$ , H $$_3O^+$$ , H $${_2}$$ O, BeH $$_{2}$$ , LiH, OH $$^-$$ , HF, HeH $$^+$$ , H $$_2$$ ), obtained by implementing the unitary coupled cluster method with single and double excitations (UCCSD) on a quantum computer simulator. We have used the variational quantum eigensolver (VQE) algorithm to extract the ground state energies of these molecules. This energy data represents the expected ground state energy that a quantum computer will produce for the given molecules, on the STO-3G basis. Since there is a lot of interest in the implementation of UCCSD on quantum computers, we hope that our work will serve as a benchmark for future experimental implementations.