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- W2964168344 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 [Formula: see text] friction and o(M -1/2 ) diffusion terms visible. The initial electron probability distribution is a Gibbs density at low temperature, motivated by a stability and consistency argument. The diffusion and friction coefficients in the Langevin equation satisfy the Einstein's fluctuation–dissipation relation." @default.
- W2964168344 created "2019-07-30" @default.
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- W2964168344 date "2011-11-01" @default.
- W2964168344 modified "2023-09-24" @default.
- W2964168344 title "LANGEVIN MOLECULAR DYNAMICS DERIVED FROM EHRENFEST DYNAMICS" @default.
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- W2964168344 doi "https://doi.org/10.1142/s0218202511005751" @default.
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