Quantum Molecular Dynamics Simulations of Warm Dense Li Plasma

• 作者: Sylvian Kahane
• 来源期刊: 建模与仿真(英文)
• 学科: 医学
• 关键词: QMD FTDFT OPACITY Rosseland
• 年，卷（期）: jmyfzyw_2017,（4）
• 页码范围: 189-217
• 页数: 29页
• 分类号: R73

摘要

The behavior of Li warm plasma (i.e. T in 1 eV range) is reported for a range of temperatures () and densities ( ), spanning moderate to dense conditions. Quantum Molecular Dynamics (QMD), in Carr-Parinello approach, is used to advance and equilibrate an ensemble of 54 Li atoms at desired temperature and density. The charge distribution and ions positions are further input in a DFT finite temperature calculation, producing, self consistently, a large number of energy levels (300 - 1500) and occupation numbers, from which real and imaginary parts of the dielectric function are obtained. Optical quantities like index of refraction, reflectivity, absorption coefficients and Rosseland means are deduced. Zero frequency static conductivity , diffusion coefficients and a Hugoniot curve are calculated.