Accurate non-covalent interaction energies on noisy intermediate-scale quantum computers via second-order symmetry-adapted perturbation theory.

ABSTRACT: The calculation of non-covalent interaction energies on noisy intermediate-scale quantum (NISQ) computers appears to be challenging with straightforward application of existing quantum algorithms. For example, the use of the standard supermolecular method with the variational quantum eigensolver (VQE) would require extremely precise resolution of the total energies of the fragments to provide for accurate subtraction to the interaction energy. Here we present a symmetry-adapted perturbation theory (SAPT) method that may provide interaction energies with high quantum resource efficiency. Of particular note, we present a quantum extended random-phase approximation (ERPA) treatment of the SAPT second-order induction and dispersion terms, including exchange counterparts. Together with previous

SUBMITTER: Loipersberger M 

PROVIDER: S-EPMC10055839 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature