Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles

Computer Physics Communications

Volumn 169, Issue 1-3, 2005, Pages 289-294

  McGrath, Matthew J ^a,b   Siepmann, J Ilja ^a,b   Kuo, I Feng W ^b   Mundy, Christopher J ^b   Vandevondele, Joost ^c   Sprik, Michiel ^c   Hutter, Jürg ^d   Mohamed, Fawzi ^e   Krack, Matthias ^e   Parrinello, Michele ^e  

^a UNIVERSITY OF MINNESOTA   (United States)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^d UNIVERSITY OF ZURICH   (Switzerland)

^e ETH ZURICH   (Switzerland)

Author keywords

Density functional theory; Gibbs ensemble Monte Carlo; Water

Indexed keywords

COMPUTER SIMULATION; GIBBS FREE ENERGY; MOLECULAR DYNAMICS; MONTE CARLO METHODS; PROBABILITY DENSITY FUNCTION; VAPOR PRESSURE; VAPORIZATION; WATER;

CORRELATION ENERGY FUNCTIONALS; GIBBS ENSEMBLE MONTE CARLO; POLARIZATION FUNCTIONS; PSEUDOPOTENTIALS;

PHASE EQUILIBRIA;

EID: 21244431574     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2005.03.065     Document Type: Conference Paper

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