Electron-phonon interaction within classical molecular dynamics
Abstract
Here, we present a model for nonadiabatic classical molecular dynamics simulations that captures with high accuracy the wave-vector q dependence of the phonon lifetimes, in agreement with quantum mechanics calculations. It is based on a local view of the e-ph interaction where individual atom dynamics couples to electrons via a damping term that is obtained as the low-velocity limit of the stopping power of a moving ion in a host. The model is parameter free, as its components are derived from ab initio-type calculations, is readily extended to the case of alloys, and is adequate for large-scale molecular dynamics computer simulations. We also show how this model removes some oversimplifications of the traditional ionic damped dynamics commonly used to describe situations beyond the Born-Oppenheimer approximation.
- Authors:
-
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of Tartu, Tartu (Estonia)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Uppsala Univ., Uppsala (Sweden)
- Univ. of Tartu, Tartu (Estonia)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1319238
- Alternate Identifier(s):
- OSTI ID: 1262458
- Grant/Contract Number:
- AC05-00OR22725; AC52-06NA25396; AC52-07NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 94; Journal Issue: 2; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Tamm, A., Samolyuk, G., Correa, A. A., Klintenberg, M., Aabloo, A., and Caro, A. Electron-phonon interaction within classical molecular dynamics. United States: N. p., 2016.
Web. doi:10.1103/PhysRevB.94.024305.
Tamm, A., Samolyuk, G., Correa, A. A., Klintenberg, M., Aabloo, A., & Caro, A. Electron-phonon interaction within classical molecular dynamics. United States. https://doi.org/10.1103/PhysRevB.94.024305
Tamm, A., Samolyuk, G., Correa, A. A., Klintenberg, M., Aabloo, A., and Caro, A. Thu .
"Electron-phonon interaction within classical molecular dynamics". United States. https://doi.org/10.1103/PhysRevB.94.024305. https://www.osti.gov/servlets/purl/1319238.
@article{osti_1319238,
title = {Electron-phonon interaction within classical molecular dynamics},
author = {Tamm, A. and Samolyuk, G. and Correa, A. A. and Klintenberg, M. and Aabloo, A. and Caro, A.},
abstractNote = {Here, we present a model for nonadiabatic classical molecular dynamics simulations that captures with high accuracy the wave-vector q dependence of the phonon lifetimes, in agreement with quantum mechanics calculations. It is based on a local view of the e-ph interaction where individual atom dynamics couples to electrons via a damping term that is obtained as the low-velocity limit of the stopping power of a moving ion in a host. The model is parameter free, as its components are derived from ab initio-type calculations, is readily extended to the case of alloys, and is adequate for large-scale molecular dynamics computer simulations. We also show how this model removes some oversimplifications of the traditional ionic damped dynamics commonly used to describe situations beyond the Born-Oppenheimer approximation.},
doi = {10.1103/PhysRevB.94.024305},
journal = {Physical Review B},
number = 2,
volume = 94,
place = {United States},
year = {Thu Jul 14 00:00:00 EDT 2016},
month = {Thu Jul 14 00:00:00 EDT 2016}
}
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