THEORY AND CONVERGENCE PROPERTIES OF THE SCREENED KORRINGA-KOHN-ROSTOKER METHOD

被引：236

作者：

ZELLER, R

DEDERICHS, PH

UJFALUSSY, B

SZUNYOGH, L

WEINBERGER, P

机构：

[1] TECH UNIV VIENNA, INST TECH ELEKTROCHEM, A-1060 VIENNA, AUSTRIA

[2] HUNGARIAN ACAD SCI, SOLID STATE PHYS RES INST, H-1525 BUDAPEST, HUNGARY

[3] TECH UNIV BUDAPEST, INST PHYS, H-1111 BUDAPEST, HUNGARY

来源：

PHYSICAL REVIEW B | 1995年 / 52卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.52.8807

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Within the framework of the generalized multiple-scattering theory, a conceptually clear and transparent derivation of the real-space screened Korringa-Kohn-Rostoker method is presented. It is suggested that, by a suitable choice of the reference system, a fast exponential spatial decay of the structure constants can be obtained. This opens the way to treat large-scale systems in real space with a computational complexity that scales more favorably than the usual increase with the third power of the number of atoms.

引用

页码：8807 / 8812

页数：6

共 24 条

[1] EXPLICIT, 1ST-PRINCIPLES TIGHT-BINDING THEORY [J].