Static and dynamic conductivity of warm dense matter within a density-functional approach: Application to aluminum and gold
Static and dynamic conductivity of warm dense matter within a density-functional approach: Application to aluminum and gold
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DOI：
10.1103/physreve.73.036401
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发表时间：
2006-03-01
影响因子：
2.4
通讯作者：
Dharma-wardana, MWC
中科院分区：
文献类型：
--
作者：
Dharma-wardana, MWC
密度泛函理论（DFT）的所有需要的输入被认为是致密的Al和Au等离子体的电导率σ（Ω）。这些计算涉及（i）状态方程和电离平衡，（ii）离子-离子和离子-电子对分布函数的评价，（iii）散射振幅的测定，以及最后的电导率的自洽确定。我们目前的结果为Al和Au的压缩0.1-2.0，在温度范围T=0.1-10 eV。与最近的第一性原理计算使用多离子密度泛函分子动力学的数据字段重叠的地方获得极好的协议。我们回顾了光学电导率的第一性原理方法，包括多体微扰理论，分子动力学评估，和简化的含时DFT。研究了典型Al等离子体中存在浅束缚态时Drude电导率的变化，并在费米黄金法则和近似含时DFT的水平上给出了数值结果.
The conductivity sigma(omega) of dense Al and Au plasmas is considered where all the needed inputs are obtained from density-functional theory (DFT). These calculations involve a self-consistent determination of (i) the equation of state and the ionization balance, (ii) evaluation of the ion-ion and ion-electron pair-distribution functions, (iii) determination of the scattering amplitudes, and finally the conductivity. We present results for Al and Au for compressions 0.1-2.0, and in the temperature range T=0.1-10 eV. Excellent agreement with recent first-principles calculations using multi-ion density-functional molecular dynamics is obtained where the data fields overlap. We review first-principles approaches to the optical conductivity, including many-body perturbation theory, molecular-dynamics evaluations, and simplified time-dependent DFT. The modification to the Drude conductivity in the presence of shallow bound states in typical Al plasmas is examined and numerical results are given at the level of the Fermi Golden Rule and an approximate time-dependent DFT.