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Title: 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:
 [1];  [2];  [3];  [4];  [5];  [6]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of Tartu, Tartu (Estonia)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  4. Uppsala Univ., Uppsala (Sweden)
  5. Univ. of Tartu, Tartu (Estonia)
  6. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1319238
Alternate Identifier(s):
OSTI ID: 1262458
Grant/Contract Number:  
AC05-00OR22725; AC52-06NA25396; AC52-07NA27344
Resource Type:
Journal Article: 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. doi: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. doi: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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Works referenced in this record:

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Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
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From ultrasoft pseudopotentials to the projector augmented-wave method
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