Langevin Dynamics with Spatial Correlations as a Model for Electron-Phonon Coupling
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.
- Authors:
-
[4];
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Quantum Simulations Group
- Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Arlington, VA (United States). Dept. of Mechanical Engineering
- George Washington Univ., Ashburn, VA (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
- Uppsala Univ. (Sweden). Dept. of Physics and Astronomy
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1458684
- Alternate Identifier(s):
- OSTI ID: 1436003; OSTI ID: 1459271
- Report Number(s):
- LLNL-JRNL-743460
Journal ID: ISSN 0031-9007; 898486; TRN: US1901505
- Grant/Contract Number:
- AC52-07NA27344; AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 120; Journal Issue: 18; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; electron-phonon coupling; phonons; Langevin equation; molecular dynamics
Citation Formats
Tamm, Artur, Caro, Magdalena, Caro, Alfredo, Samolyuk, German D., Klintenberg, Mattias, and Correa, Alfredo A. Langevin Dynamics with Spatial Correlations as a Model for Electron-Phonon Coupling. United States: N. p., 2018.
Web. doi:10.1103/PhysRevLett.120.185501.
Tamm, Artur, Caro, Magdalena, Caro, Alfredo, Samolyuk, German D., Klintenberg, Mattias, & Correa, Alfredo A. Langevin Dynamics with Spatial Correlations as a Model for Electron-Phonon Coupling. United States. https://doi.org/10.1103/PhysRevLett.120.185501
Tamm, Artur, Caro, Magdalena, Caro, Alfredo, Samolyuk, German D., Klintenberg, Mattias, and Correa, Alfredo A. Fri .
"Langevin Dynamics with Spatial Correlations as a Model for Electron-Phonon Coupling". United States. https://doi.org/10.1103/PhysRevLett.120.185501. https://www.osti.gov/servlets/purl/1458684.
@article{osti_1458684,
title = {Langevin Dynamics with Spatial Correlations as a Model for Electron-Phonon Coupling},
author = {Tamm, Artur and Caro, Magdalena and Caro, Alfredo and Samolyuk, German D. and Klintenberg, Mattias and Correa, Alfredo A.},
abstractNote = {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.},
doi = {10.1103/PhysRevLett.120.185501},
journal = {Physical Review Letters},
number = 18,
volume = 120,
place = {United States},
year = {2018},
month = {5}
}
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Works referencing / citing this record:
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