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

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Article

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en_US

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HPC-Pronghorn

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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 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.

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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

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American Physical Society

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