论文标题
通过非绝热分子动力学中的密集离子化等离子体中的离子模式
Ion Modes in Dense Ionized Plasmas through Non-Adiabatic Molecular Dynamics
论文作者
论文摘要
我们基于波包分子动力学的电子力场（EFF）变体对温度密集的铝进行非绝热模拟。使用静态离子离子结构因子与密度功能理论（DFT）的比较来验证跨越温暖的物质状态的一系列温度和密度的技术。着重于特定的温度和密度（3.5 eV，5.2 g/cm3），我们报告了各种绝热和非绝热技术的动态结构因子和分散关系的差异。我们发现用EFF产生的分散关系与更健壮和绝热的Kohn-Sham DFT完全吻合。
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.
