Uncertainty Quantification in MD Simulations. Part I: Forward Propagation

DOI10.1137/110853169zbMath1304.62151OpenAlexW2009239673MaRDI QIDQ4917789

Francesco Rizzi, Omar M. Knio, Maher Salloum, Helgi Adalsteinsson, Habib N. Najm, Bert J. Debusschere, Khachik V. Sargsyan

Publication date: 2 May 2013

Published in: Multiscale Modeling & Simulation (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1137/110853169

zbMATH Keywords

molecular dynamicsBayesian inferenceuncertainty quantificationadaptive samplingpolynomial chaosTIP4P water

Mathematics Subject Classification ID

Gaussian processes (60G15) Bayesian inference (62F15) Bayesian problems; characterization of Bayes procedures (62C10) Interacting particle systems in time-dependent statistical mechanics (82C22) Thermal effects in solid mechanics (74F05) Numerical analysis or methods applied to Markov chains (65C40) Applications of statistics to physics (62P35) Statistical mechanics of liquids (82D15) Classical dynamic and nonequilibrium statistical mechanics (general) (82C05)

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