Open AccessEfficient wide-range calculation of free energies in solids and liquids using reversible-scaling molecular dynamics
Author(s) -
John A. Moriarty,
Justin B. Haskins
Publication year - 2014
Publication title -
physical review. b, condensed matter and materials physics
Language(s) - English
Resource type - Journals
eISSN - 1538-4489
pISSN - 1098-0121
DOI - 10.1103/physrevb.90.054113
Subject(s) - isochoric process , molecular dynamics , metastability , helmholtz free energy , thermodynamics , materials science , scaling , thermodynamic integration , anharmonicity , atmospheric temperature range , physics , condensed matter physics , chemistry , computational chemistry , geometry , mathematics , quantum mechanics