Langevin Dynamics with Spatial Correlations as a Model for Electron-Phonon Coupling

Physical Review Letters
A TammA A Correa

Abstract

Stochastic Langevin dynamics has been traditionally used as a tool to describe nonequilibrium processes. When utilized in systems with collective modes, traditional Langevin dynamics relaxes all modes indiscriminately, regardless of their wavelength. We propose a generalization of Langevin dynamics that can capture a differential coupling between collective modes and the bath, by introducing spatial correlations in the random forces. This allows modeling the electronic subsystem in a metal as a generalized Langevin bath endowed with a concept of locality, greatly improving the capabilities of the two-temperature model. The specific form proposed here for the spatial correlations produces a physical wave-vector and polarization dependency of the relaxation produced by the electron-phonon coupling in a solid. We show that the resulting model can be used for describing the path to equilibration of ions and electrons and also as a thermostat to sample the equilibrium canonical ensemble. By extension, the family of models presented here can be applied in general to any dense system, solids, alloys, and dense plasmas. As an example, we apply the model to study the nonequilibrium dynamics of an electron-ion two-temperature Ni crystal.

References

Nov 25, 1985·Physical Review Letters·R Car, M Parrinello
Sep 28, 1987·Physical Review Letters·P B Allen
Oct 26, 1987·Physical Review Letters· de la Rubia TDW E King
Sep 26, 2012·Physical Review Letters·Alfredo A CorreaAlfredo Caro
Mar 21, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Daniel Mason
Jun 11, 2016·Physical Review Letters·Mikhail AskerkaJohn C Tully

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Citations

Sep 8, 2020·The Journal of Physical Chemistry Letters·Jacopo Simoni, Jerome Daligault
Nov 3, 2021·Journal of Chemical Theory and Computation·Xavier AndradeAlfredo A Correa

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