First-principles molecular dynamics simulations in a continuum solvent

International Journal of Quantum Chemistry

Volumn 93, Issue 2, 2003, Pages 139-147

  Fattebert, Jean Luc ^a   Gygi, François ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

Car Parrinello molecular dynamics; Continuum solvation model; Density functional theory

Indexed keywords

CALCULATIONS; COMPUTER SIMULATION; FINITE DIFFERENCE METHOD; POISSON EQUATION; PROBABILITY DENSITY FUNCTION; SOLVENTS;

CAR-PARRINELLO MOLECULAR DYNAMICS; CONTINUUM SOLVATION MODEL; DENSITY FUNCTIONAL THEORY; DIELECTRIC FUNCTION; FIRST PRINCIPLES MOLECULAR DYNAMICS SIMULATIONS;

MOLECULAR DYNAMICS;

EID: 84962384533     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10548     Document Type: Article

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