DFT的matlab源代码-kg4vasp:Kubo-Greenwood利用VASP从第一原理分子动力学研究了传输性质

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DFT的matlab源代码KG4VASP 版本:v1.0稳定版(独立) 在实际系统中的应用:参考。 参考中的科学期刊[1] 致谢: 我想要感谢: kgec开发人员1所做的令人鼓舞的工作和努力为QE提供了一个不错的工具 从广义Kubo-Greenwood公式2进行各种数量的数学推导 量子浓缩咖啡3 VASP 4 编码 该代码旨在作为VASP后处理工具,供需要计算运输属性的人员使用。 目前计算出的数量是: 电导率/电阻率 塞贝克系数 电子热导率 可以通过拟合$ \ sigma(\ omega)= \ sigma_0 / 1+ \ omega ^ 2 \ tau ^ 2 $在$ \ omega \ rightarrow 0 $处获得放松时间$ \ tau $的味道(Drude Model ) 输入文件 kg4vasp输入文件称为INPUT,需要解决以下标志: SYSTEM(字符):通常为所研究系统的名称 NBANDS(整数):乐队数量 FILE_NABLA(字符):DFT代码存储nabla矩阵元素的文件的名称 NKPOINTS(整数):K-POINTS的数量 NP_FREQ(整数):最小和最

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