EVALUATION OF THE SCREENED KORRINGA-KOHN-ROSTOKER METHOD FOR ACCURATE AND LARGE-SCALE ELECTRONIC-STRUCTURE CALCULATIONS
EVALUATION OF THE SCREENED KORRINGA-KOHN-ROSTOKER METHOD FOR ACCURATE AND LARGE-SCALE ELECTRONIC-STRUCTURE CALCULATIONS
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评估用于精确和大规模电子结构计算的筛选 KORRINGA-KOHN-ROSTOKER 方法
DOI：
10.1103/physrevb.55.9400
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发表时间：
1997
影响因子：
3.7
通讯作者：
R. Zeller
中科院分区：
文献类型：
--
作者：
R. Zeller
最近提出的概念的排斥，非重叠，球势作为一种工具，将传统的Korringa-Kohn-Rostoker（KKR）方法转化为第一性原理紧束缚方法的参考系统进行了数值研究。测试包括自由空间的态密度计算和Al、Cu和Pd的自洽全势能总能量计算。结果发现，态密度是准确的能量高达约3 Ry和总能量，晶格常数，和体积模量的结果非常同意与传统的KKR方法得到的。超晶胞计算与高达500个原子，每个单元电池也做了，并显示屏蔽KKR方法是有利于大规模的密度泛函计算。
The recently proposed concept of a reference system with repulsive, nonoverlapping, spherical potentials as a tool to transform the traditional Korringa-Kohn-Rostoker (KKR) method into a first-principles tight-binding method was investigated numerically. The tests included density-of-states calculations for free space and self-consistent full-potential total-energy calculations for Al, Cu, and Pd. It was found that the densities of states are accurate for energies up to about 3 Ry and that the results for total energies, lattice constants, and bulk moduli excellently agree with the ones obtained by the traditional KKR method. Supercell calculations with up to 500 atoms per unit cell were also done and show that the screened KKR method is advantageous for large-scale density-functional calculations.