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Title: Electron-phonon interaction within classical molecular dynamics

Journal Article · · Physical Review B
 [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)
+ Show Author Affiliations

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.

Research Organization:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC05-00OR22725; AC52-06NA25396; AC52-07NA27344
OSTI ID:
1319238
Alternate ID(s):
OSTI ID: 1262458
Journal Information:
Physical Review B, Vol. 94, Issue 2; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 10 works
Citation information provided by
Web of Science

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