Langevin molecular dynamics derived from Ehrenfest dynamics

DOI10.1142/S0218202511005751MaRDI QIDQ2883368zbMATH OpenOpenAlexFDO

Authors Anders Szepessy

Publication date 10 May 2012

Published in M\(^3\)AS. Mathematical Models \& Methods in Applied Sciences (Search for Journal in Brave)

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

zbMATH Keywords

Langevin equationGibbs distributionBrownian particleheat bathab initio molecular dynamicsEhrenfest dynamicsMori-Zwanzig theoryquantum classical molecular dynamics

Mathematics Subject Classification ID

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

Abstract: Stochastic Langevin molecular dynamics for nuclei is derived from the Ehrenfest Hamiltonian system (also called quantum classical molecular dynamics) in a Kac-Zwanzig setting, with the initial data for the electrons stochastically perturbed from the ground state and the ratio, $M$, of nuclei and electron mass tending to infinity. The Ehrenfest nuclei dynamics is approximated by the Langevin dynamics with accuracy $o(M^{-1/2})$ on bounded time intervals and by $o(1)$ on unbounded time intervals, which makes the small $mathcalO(M^{-1/2})$ friction and $o(M^{-1/2})$ diffusion terms visible. The initial electron probability distribution is a Gibbs density at low temperture, derived by a stability and consistency argument: starting with any equilibrium measure of the Ehrenfest Hamiltonian system, the initial electron distribution is sampled from the equilibrium measure conditioned on the nuclei positions, which after long time leads to the nuclei positions in a Gibbs distribution (i.e. asymptotic stability); by consistency the original equilibrium measure is then a Gibbs measure.The diffusion and friction coefficients in the Langevin equation satisfy the Einstein's fluctuation-dissipation relation.

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Cited in

(9)

• An Efficient Time-splitting Method for the Ehrenfest Dynamics
• Classical Langevin dynamics derived from quantum mechanics
• Estimation for stochastic damping Hamiltonian systems under partial observation. III: Diffusion term
• On the classical limit of a time-dependent self-consistent field system: analysis and computation
• Canonical mean-field molecular dynamics derived from quantum mechanics
• Smoothed Langevin dynamics of highly oscillatory systems
• Asymptotic-preserving schemes for multiscale physical problems
• Tonelli Principle: Finite Reduction and Fixed Energy Molecular Dynamics Trajectories
• An overlook on statistical inference issues for stochastic damping hamiltonian systems under the fluctuation-dissipation condition

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