非绝热分子动力学研究致密电离等离子体中的离子模式

R. A. Davis, W. Angermeier, R. Hermsmeier, T. White
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引用次数: 7

摘要

基于波包分子动力学的电子-力场(EFF)变体,对热致密铝进行了非绝热模拟。将静态离子-离子结构因子与密度泛函理论进行比较,验证了该技术在温度和密度范围内的适用性。绝热技术和非绝热技术的动态结构因子和色散关系的差异表明,要充分捕捉响应函数的低频动态,必须明确包含电子。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Ion modes in dense ionized plasmas through nonadiabatic molecular dynamics
We perform non-adiabatic 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 is used to validate the technique across a range of temperatures and densities spanning the warm dense matter regime. Differences in the dynamic structure factor and dispersion relation between adiabatic and non-adiabatic techniques suggest that the explicit inclusion of electrons is necessary to fully capture the low frequency dynamics of the response function.
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