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.

arXiv comment7 pages and 5 figures in the main manuscript; typos corrected; final version of publication

References in corpus (6)

• Molecular Dynamics for Fermions
• Langevin dynamics with spatial correlations as a model for electron-phonon coupling
• Energy loss and friction characteristics of electrons at warm dense matter and non-ideal dense plasma conditions
• Evidence for out-of-equilibrium states in warm dense matter probed by X-ray Thomson scattering
• Density Fluctuations in the Yukawa One Component Plasma: An accurate model for the dynamical structure factor
• Generalized Fokker-Planck equation, Brownian motion, and ergodicity

Cited by in corpus (5)

• Development of a new quantum trajectory molecular dynamics framework
• Reduced Ionic Diffusion by the Dynamic Electron-Ion Collisions in Warm Dense Hydrogen
• Ionisation Calculations using Classical Molecular Dynamics
• Modelling of warm dense hydrogen via explicit real time electron dynamics: Dynamic structure factors
• Modeling partially-ionized dense plasma using wavepacket molecular dynamics