Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II

Journal of Chemical Physics

Volumn 121, Issue 11, 2004, Pages 5400-5409

  Schwegler, Eric ^a   Grossman, Jeffrey C ^a   Gygi, François ^a   Galli, Giulia ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC MASS; EQUILIBRATION TIME; IONIC MASS; RADIAL DISTRIBUTION FUNCTIONS (RDF);

COMPUTER SIMULATION; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; OXYGEN; PROBABILITY DENSITY FUNCTION; PROTONS; QUANTUM THEORY; STATISTICAL METHODS; THERMAL EFFECTS;

WATER;

EID: 4944230287     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1782074     Document Type: Article

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