Uncertainty quantification in MD simulations. PART II: Bayesian inference of force-field parameters

Multiscale Modeling and Simulation

Volumn 10, Issue 4, 2012, Pages 1460-1492

  Rizzi, F ^a   Najm, H N ^b   Debusschere, B J ^b   Sargsyan, K ^b   Salloum, M ^b   Adalsteinsson, H ^b   Knio, O M ^a,c  

^a Johns Hopkins University   (United States)

^b SANDIA NATIONAL LABORATORIES   (United States)

^c Duke University   (United States)

Author keywords

Bayesian inference; Inverse problem; Molecular dynamics; Polynomial chaos; Surrogate model; TIP4P water; Uncertainty quantification

Indexed keywords

AMBIENT CONDITIONS; BAYESIAN FRAMEWORKS; BAYESIAN INFERENCE; MACRO SCALE; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; NON-INTRUSIVE; POLYNOMIAL CHAOS; RANDOM PARAMETERS; SELF-DIFFUSION; SPECTRAL PROJECTIONS; SURROGATE MODEL; SYNTHETIC PROBLEM; UNCERTAINTY QUANTIFICATIONS; WATER MODELS;

BAYESIAN NETWORKS; FUEL ADDITIVES; INFERENCE ENGINES; INVERSE PROBLEMS; MOLECULAR DYNAMICS;

COMPUTER SIMULATION;

EID: 84871833467     PISSN: 15403459     EISSN: 15403467     Source Type: Journal    
DOI: 10.1137/110853170     Document Type: Article

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