ORDER-N MULTIPLE-SCATTERING APPROACH TO ELECTRONIC-STRUCTURE CALCULATIONS

被引：202

作者：

WANG, Y ^{[1
]}

STOCKS, GM ^{[1
]}

SHELTON, WA ^{[1
]}

NICHOLSON, DMC ^{[1
]}

SZOTEK, Z ^{[1
]}

TEMMERMAN, WM ^{[1
]}

机构：

[1] SERC, DARESBURY LAB, WARRINGTON WA4 4AD, CHESHIRE, ENGLAND

来源：

PHYSICAL REVIEW LETTERS | 1995年 / 75卷 / 15期

关键词：

D O I：

10.1103/PhysRevLett.75.2867

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A new approach to the calculation of the electronic structure of large systems within the local density approximation is outlined. The electronic structure problem is formulated using real space multiple scattering theory. Employing a compute-node <-> atom equivalence, the method has been implemented on a massively parallel processing supercomputer. The method is naturally highly parallel and ideal order-N scaling is obtained. The convergence of the method is demonstrated by comparison with the result of conventional electronic structure calculation for elemental metals and through calculation of the ordering energy of beta brass.

引用

页码：2867 / 2870

页数：4

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