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

Journal of Chemical Physics

Volumn 120, Issue 1, 2004, Pages 300-311

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

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CAR-PARRINELLO (CP) METHOD; DIPOLE MOMENTS;

APPROXIMATION THEORY; COMPUTER SIMULATION; CORRELATION METHODS; DEUTERIUM COMPOUNDS; DIFFUSION; FUNCTIONS; GROUND STATE; HYDROGENATION; MOLECULAR DYNAMICS; OXYGEN; PROBABILITY DENSITY FUNCTION; PROTONS; QUANTUM THEORY; WATER;

FLUID DYNAMICS;

EID: 0942288567     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1630560     Document Type: Article

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