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

Autor:	Won Hee Ryu, Gregory Voth
Rok vydání:	2022
Předmět:	Molecular Dynamics Simulation Physical and Theoretical Chemistry
Zdroj:	The Journal of Physical Chemistry A. 126:6004-6019
ISSN:	1520-5215 1089-5639
Popis:	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
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7259810bebbcf3e901ce7563af148ac8 https://doi.org/10.1021/acs.jpca.2c04349 Zobrazit plný text záznamu