Department of Physics, College of Science, National University of Defense Technology, Changsha 410073, People's Republic of China.
Phys Rev Lett. 2010 Jun 18;104(24):245001. doi: 10.1103/PhysRevLett.104.245001. Epub 2010 Jun 16.
Electron-ion interactions are central to numerous phenomena in the warm dense matter (WDM) regime and at higher temperature. The electron-ion collisions induced friction at high temperature is introduced in the procedure of ab initio molecular dynamics using the Langevin equation based on density functional theory. In this framework, as a test for Fe and H up to 1000 eV, the equation of state and the transition of electronic structures of the materials with very wide density and temperature can be described, which covers a full range of WDM up to high energy density physics. A unified first principles description from condensed matter to ideal ionized gas plasma is constructed.
电子-离子相互作用是温稠密物质(WDM)状态和更高温度下众多现象的核心。在从头算分子动力学过程中,基于密度泛函理论的朗之万方程引入了高温下电子-离子碰撞引起的摩擦。在这个框架中,作为对 Fe 和 H 的测试,达到 1000 eV,材料的状态方程和电子结构的转变可以用非常宽的密度和温度范围来描述,涵盖了从 WDM 到高能密度物理的整个范围。从凝聚态到理想离化气体等离子体的统一第一性原理描述被构建。