Using a classical potential as an efficient importance function for sampling from an ab initio potential

Journal of Chemical Physics

Volumn 113, Issue 12, 2000, Pages 4852-4862

  Iftimie, Radu ^a   Salahub, Dennis ^b,c   Wei, Dongqing ^c   Schofield, Jeremy ^a  

^a UNIVERSITY OF TORONTO   (Canada)

^b NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^c Centre de Recherche en Calcul Applique   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; COMPUTER SIMULATION; DISSOCIATION; HYDROGEN BONDS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; ORGANIC ACIDS; PROBABILITY DENSITY FUNCTION; PROTONS; RATE CONSTANTS; ROTATION; WATER;

CLASSICAL FLUCTUATING CHARGE MOLECULAR MECHANICS; CLASSICAL POTENTIAL; DENSITY FUNCTIONAL THEORY; FORMIC ACID WATER CLUSTERS;

SAMPLING;

EID: 0034272374     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1289534     Document Type: Article

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