The computation of averages from equilibrium and nonequilibrium Langevin molecular dynamics
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Publication:2794697
DOI10.1093/imanum/dru056zbMath1347.65014arXiv1308.5814OpenAlexW1998754480MaRDI QIDQ2794697
Gabriel Stoltz, Charles Matthews, Benedict J. Leimkuhler
Publication date: 11 March 2016
Published in: IMA Journal of Numerical Analysis (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/1308.5814
numerical experimentsstochastic differential equationsnumerical discretizationmolecular dynamicsLangevin dynamicsBrownian dynamicscanonical samplingGibbs-Boltzmann distributionnonequilibiumTalay-Tubaro expansionthermodynamic sampling
Stochastic methods (Fokker-Planck, Langevin, etc.) applied to problems in time-dependent statistical mechanics (82C31) Stochastic partial differential equations (aspects of stochastic analysis) (60H15) PDEs with randomness, stochastic partial differential equations (35R60) Computational methods for stochastic equations (aspects of stochastic analysis) (60H35) Numerical solutions to stochastic differential and integral equations (65C30)
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