Chemistry beyond the Hartree-Fock energy via quantum computed moments.

ABSTRACT: Quantum computers hold promise to circumvent the limitations of conventional computing for difficult molecular problems. However, the accumulation of quantum logic errors on real devices represents a major challenge, particularly in the pursuit of chemical accuracy requiring the inclusion of electronic correlation effects. In this work we implement the quantum computed moments (QCM) approach for hydrogen chain molecular systems up to H[Formula: see text]. On a superconducting quantum processor, Hamiltonian moments, [Formula: see text] are computed with respect to the Hartree-Fock state, which are then employed in Lanczos expansion theory to determine an estimate for the ground-state energy which incorporates electronic correlations and manifestly improves on the direct energy measurement.

SUBMITTER: Jones MA 

PROVIDER: S-EPMC9148318 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature