Calibration of forcefields for molecular simulation: Sequential design of computer experiments for building cost-efficient kriging metamodels

Journal of Computational Chemistry

Volumn 35, Issue 2, 2014, Pages 130-149

  Cailliez, Fabien ^a   Bourasseau, Arnaud ^a   Pernot, Pascal ^a  

^a UNIVERSITÉ PARIS SUD   (France)

Author keywords

efficient global optimization; forcefield calibration; kriging; molecular simulation; uncertainty quantification

Indexed keywords

EFFICIENT GLOBAL OPTIMIZATION; KRIGING; MOLECULAR SIMULATIONS; OPTIMIZATION STRATEGY; SIMULATION PREDICTION; STANDARD OPTIMIZATION; UNCERTAINTY QUANTIFICATIONS; UNCERTAINTY SOURCES;

ALGORITHMS; CALIBRATION; GLOBAL OPTIMIZATION; MATHEMATICAL MODELS; OPTIMIZATION; UNCERTAINTY ANALYSIS;

MOLECULAR STRUCTURE;

EID: 84890120789     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23475     Document Type: Article

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