Ion Modes in Dense Ionized Plasmas through Non-Adiabatic Molecular Dynamics
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.
Cite
@article{arxiv.2003.05566,
title = {Ion Modes in Dense Ionized Plasmas through Non-Adiabatic Molecular Dynamics},
author = {Ryan A. Davis and W. A. Angermeier and R. Hermsmeier and Thomas G. White},
journal= {arXiv preprint arXiv:2003.05566},
year = {2020}
}
Comments
7 pages and 5 figures in the main manuscript; typos corrected; final version of publication