Direct free energy evaluation of classical and quantum many-body systems via field-theoretic simulation
Sign Up to like & getrecommendations! Published in 2022 at "Proceedings of the National Academy of Sciences of the United States of America"
DOI: 10.1073/pnas.2201804119
Abstract: Significance The accurate evaluation of free energies within molecular simulations is important to many scientific fields, including fluid and solid phase equilibria, biomolecular condensates, and quantum phase transitions, among others. Unfortunately, free energy estimation is… read more here.
Keywords: evaluation; field theoretic; energy; free energy ... See more keywords
Free-energy functional of instantaneous correlation field in liquids: Field-theoretic derivation of the closures.
Sign Up to like & getrecommendations! Published in 2020 at "Physical review. E"
DOI: 10.1103/physreve.102.012117
Abstract: This paper presents a unified method for formulating a field-theoretic perturbation theory that encompasses the conventional liquid state theory. First, the free-energy functional of an instantaneous correlation field is obtained from the functional-integral representation of… read more here.
Keywords: field; free energy; field theoretic; energy functional ... See more keywords