Efficient sampling of atomic configurational spaces

Journal of Physical Chemistry B

Volumn 114, Issue 32, 2010, Pages 10502-10512

  Pártay, Lívia B ^a   Bartók, Albert P ^b   Csányi, Gábor ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

FREE ENERGY; LEARNING ALGORITHMS; MATHEMATICAL OPERATORS; PHASE DIAGRAMS; PHASE SPACE METHODS; QUANTUM CHEMISTRY;

ARBITRARY TEMPERATURE; ATOMISTIC SYSTEM; BAYESIAN; CHEMICAL SYSTEMS; CLUSTER STABILITY; COMPUTATIONAL COSTS; CONFIGURATIONAL SPACES; EFFICIENCY GAIN; EFFICIENT SAMPLING; EXPECTATION VALUES; HEAT CAPACITIES; LENNARD-JONES CLUSTER; MACROSCOPIC STATE; ORDER OF MAGNITUDE; ORDER PARAMETER; PARALLEL TEMPERING; PARTITION FUNCTIONS; PHASE SPACES; SAMPLING ALGORITHM; SMALL CLUSTERS; SMOOTH OPERATOR; TWO PARAMETER;

PARAMETER ESTIMATION;

EID: 77955565010     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp1012973     Document Type: Article

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