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arXiv 2003.05566physics.plasm-phcond-mat.stat-mechphysics.comp-ph
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用非绝热分子动力学研究稠密电离等离子体中的离子模

Ion Modes in Dense Ionized Plasmas through Non-Adiabatic Molecular Dynamics

Ryan A. Davis, W. A. Angermeier, R. Hermsmeier, Thomas G. White

摘要:

我们进行非绝热模拟的基础上的电子力场(EFF)的波包分子动力学的变种温暖的致密铝。静态离子-离子结构因子与密度泛函理论(DFT)的比较被用来验证该技术在整个范围内的温度和密度跨越温暖的致密物质制度。专注于一个特定的温度和密度(3.5 eV,5.2克/厘米3),我们报告的动态结构因子和色散关系在各种绝热和非绝热技术的差异。我们发现EFF产生的色散关系与更稳健和绝热的Kohn-Sham DFT密切一致。

英文摘要:

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.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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