Coarse-Graining of Imaginary Time Feynman Path Integrals: Inclusion of Intramolecular Interactions and Bottom-up Force-Matching.

ABSTRACT: Feynman's imaginary time path integral formalism of quantum statistical mechanics and the corresponding quantum-classical isomorphism provide a tangible way of incorporating nuclear quantum effect (NQE) in the simulation of condensed matter systems using well-developed classical simulation techniques. Our previous work has presented the many-body coarse-graining of path integral (CG-PI) theory that builds an isomorphism between the quantum partition function of N distinguishable particles and the classical partition function of 2N pseudoparticles. In this present work, we develop a generalized version of the many-body CG-PI theory that incorporates many-body interactions in the force field. Based on the new derivation, we provide a numerical CG-PI (n-CG-PI) modeling strategy

SUBMITTER: Ryu WH 

PROVIDER: S-EPMC9466601 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature