Local Electronic Correlation in Multicomponent Moller-Plesset Perturbation Theory.

ABSTRACT: We present in this contribution the first application of local correlation in the context of multicomponent methods. Multicomponent approaches allow for the targeted simulation of electrons together with other Fermions (most commonly protons) as quantum particles. These methods have become increasingly popular over the last years, particularly for the description of nuclear quantum effects (in strong hydrogen bonds, proton tunneling, and many more). However, most implementations are still based on canonical formulations of wave function theory, which we know for decades to be computationally inefficient for capturing dynamical correlation effects. Local correlation approaches, particularly with the use of pair natural orbitals (PNOs), enable asymptotically linear scaling of computational c

SUBMITTER: Hasecke L 

PROVIDER: S-EPMC11603598 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature