LANGEVIN MOLECULAR DYNAMICS DERIVED FROM EHRENFEST DYNAMICS

DOI10.1142/S0218202511005751zbMath1246.82074arXiv0712.3656OpenAlexW2964168344MaRDI QIDQ2883368

Anders Szepessy

Publication date: 10 May 2012

Published in: Mathematical Models and Methods in Applied Sciences (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/0712.3656

zbMATH Keywords

Langevin equationBrownian particleGibbs distributionheat bathab initio molecular dynamicsEhrenfest dynamicsMori-Zwanzig theoryquantum classical molecular dynamics

Mathematics Subject Classification ID

Stochastic ordinary differential equations (aspects of stochastic analysis) (60H10) Stochastic methods (Fokker-Planck, Langevin, etc.) applied to problems in time-dependent statistical mechanics (82C31) Quantum dynamics and nonequilibrium statistical mechanics (general) (82C10)

Related Items (5)

An overlook on statistical inference issues for stochastic damping hamiltonian systems under the fluctuation-dissipation condition ⋮ Asymptotic-preserving schemes for multiscale physical problems ⋮ Estimation for stochastic damping Hamiltonian systems under partial observation. III: Diffusion term ⋮ An Efficient Time-splitting Method for the Ehrenfest Dynamics ⋮ On the classical limit of a time-dependent self-consistent field system: analysis and computation

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• Theoretical and numerical comparison of some sampling methods for molecular dynamics
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• Underresolved simulations of heat baths

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