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arXiv · 2003.05566

Ion Modes in Dense Ionized Plasmas through Non-Adiabatic Molecular Dynamics

Ryan A. Davis·W. A. Angermeier·R. Hermsmeier·Thomas G. White
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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 dense matter 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.

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Ryan A. Davis, W. A. Angermeier, R. Hermsmeier, Thomas G. White. 2020-03-12. Ion Modes in Dense Ionized Plasmas through Non-Adiabatic Molecular Dynamics. https://doi.org/10.1103/physrevresearch.2.043139

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