On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals

Journal of Chemical Physics

Volumn 130, Issue 22, 2009, Pages

  Yoo, Soohaeng ^a   Zeng, Xiao Cheng ^b   Xantheas, Sotiris S ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF NEBRASKA LINCOLN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; AMBIENT CONDITIONS; BECKE-LEE-YANG-PARR FUNCTIONALS; BORN-OPPENHEIMER MOLECULAR DYNAMICS; CONSTANT PRESSURES; DENSITY FUNCTIONALS; LIQUID PHASE; LIQUID WATER; MELTING TEMPERATURES; PERDEW-BURKE-ERNZERHOF; SUPERCOOLED STATE;

DYNAMICS; ICE; INFRARED SPECTROGRAPHS; LIQUIDS; MELTING POINT; METAL MELTING; MOLECULAR DYNAMICS; PHASE DIAGRAMS;

DENSITY FUNCTIONAL THEORY;

ICE; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; PHASE TRANSITION; PRESSURE; THERMODYNAMICS; TIME; TRANSITION TEMPERATURE;

COMPUTER SIMULATION; ICE; MODELS, CHEMICAL; PHASE TRANSITION; PRESSURE; THERMODYNAMICS; TIME FACTORS; TRANSITION TEMPERATURE; WATER;

EID: 67549101099     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3153871     Document Type: Article

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