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Electron-phonon interaction within classical molecular dynamics
Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA.;Univ Tartu, Inst Technol, IMS Lab, EE-50411 Tartu, Estonia..
Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN USA..
Lawrence Livermore Natl Lab, Livermore, CA 94550 USA..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2016 (English)In: PHYSICAL REVIEW B, ISSN 2469-9950, Vol. 94, no 2, 024305Article in journal (Refereed) PublishedText
Abstract [en]

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.

Place, publisher, year, edition, pages
2016. Vol. 94, no 2, 024305
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-300453DOI: 10.1103/PhysRevB.94.024305ISI: 000379649300004OAI: oai:DiVA.org:uu-300453DiVA: diva2:951513
Available from: 2016-08-09 Created: 2016-08-09 Last updated: 2016-08-09Bibliographically approved

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Klintenberg, Mattias
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