Computational Analysis of Chemical Reactions Using a Variational Quantum Eigensolver Algorithm without Specifying Spin Multiplicity.

ABSTRACT: The analysis of a chemical reaction along the ground-state potential energy surface in conjunction with an unknown spin state is challenging because electronic states must be separately computed several times using different spin multiplicities to find the lowest energy state. However, in principle, the ground state could be obtained with just a single calculation using a quantum computer without specifying the spin multiplicity in advance. In the present work, ground-state potential energy curves for PtCO were calculated as a proof-of-concept using a variational quantum eigensolver (VQE) algorithm. This system exhibits a singlet-triplet crossover as a consequence of the interaction between Pt and CO. VQE calculations using a statevector simulator were found to converge to a singlet state

SUBMITTER: Shirai S 

PROVIDER: S-EPMC10249088 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature