Ion modes in dense ionized plasmas through nonadiabatic molecular dynamics
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Authors
Davis, R. A.
Angermeier, W. A.
Hermsmeier, R. K. T.
White, T. G.
Issue Date
2020-10-27
Type
Article
Language
en_US
Keywords
HPC-Pronghorn
Alternative Title
Abstract
We perform nonadiabatic simulations of warm dense aluminum based on the electron-force field (EFF) variant
of wave-packet molecular dynamics. Comparison of the static ion-ion structure factor with density functional
theory (DFT) is used to validate the technique across a range of temperatures and densities spanning the warm
densematter regime. Focusing on a specific temperature and density (3.5 eV, 5.2 g/cm3), we report on differences
in the dynamic structure factor and dispersion relation across a variety of adiabatic and nonadiabatic techniques.
We find the dispersion relation produced with EFF is in close agreement with the more robust and adiabatic
Kohn-Sham DFT.
Description
Citation
Davis, R. A., Angermeier, W. A., Hermsmeier, R. K. T., & White, T. G. (2020). Ion modes in dense ionized plasmas through nonadiabatic molecular dynamics. Phys. Rev. Research, 2(4), 043139. https://doi.org/10.1103/PhysRevResearch.2.043139
Publisher
American Physical Society