固体物理学 §6.7玻耳兹曼方程的局域性Kubo-Greenwood公式 玻耳兹曼方法只适应自由程远大于原胞的情况，即电子可以看成准经典的粒子，更一般的情况，采用Kubo-Greenwood公式，长自由程结果与玻耳兹曼方法一致。E(0)2q23 m2 D2{N(E)}2av (0)(f0E )E (0)dE 金属，简并电子气，(f0)E 在EF附近时函数 (0)...
Projector augmented waveAs the foundation for a new computational implementation, we survey the calculation of the complex electrical conductivity tensor based on the Kubo-Greenwood (KG) formalism (Kubo, 1957; Greenwood, 1958), with emphasis on derivations and technical aspects pertinent to use of ...
We discuss the foundations and extend the range of applicability of the widely used Kubo-Greenwood formula (KGF) for the electronic conductivity. The conductivity is derived from the current density, and only the probability amplitude rather than the transition probability is used. It is shown that...
摘要: A simplified derivation of the Kubo‐Greenwood‐Peierls equation is given using the quantum theory of fluctuations developed by Callen and Welton.关键词: Quantum fluctuations Quantum mechanics DOI: 10.1119/1.11229 被引量: 14 年份: 1978 ...
Currently, the most common method to calculate transport properties for materials under extreme conditions is based on the phenomenological Kubo-Greenwood method. The results of an inquiry into the justification and context of that model are summarized here. Specifically, the basis for its connection ...
for the mathematical derivation of various quantities from the generalised Kubo-Greenwood formula2 Quantum espresso3 VASP4 This code is meant to be as a VASP post-processing tool for people that want to calculate transport properties. The quantities calculated at the moment are: ...
We present a calculation of Seebeck coefficient derived by Kubo-Greenwood formula with the density functional theory. The electronic structure calculation being the Korringa-Kohn-Rsestoker Green's function method with coherent potential approximation and local density functional method (KKR-CPA-LDA). We...
VASP中可以用Kubo-Greenwood公式计算动态电导率吗，还是需要自己编后处理的程序？若哪位大侠有相关的程序...
VASP中可以用Kubo-Greenwood公式计算动态电导率吗，还是需要自己编后处理的程序？若哪位大侠有相关的程序...
Average atom modelZiman formulaKubo–GreenwoodA new formulation of the Kubo–Greenwood conductivity for average atom models is given. The new formulation improves upon previous treatments by explicitly including the ionic-structure factor. Calculations based on this new expression lead to much improved ...