TOWARDS VERY LARGE-SCALE ELECTRONIC-STRUCTURE CALCULATIONS

被引:140
作者
BARONI, S [1 ]
GIANNOZZI, P [1 ]
机构
[1] SCUOLA NORMALE SUPER PISA, I-56100 PISA, ITALY
来源
EUROPHYSICS LETTERS | 1992年 / 17卷 / 6BIS期
关键词
GENERAL THEORIES AND COMPUTATIONAL TECHNIQUES; DEVELOPMENTS IN MATHEMATICAL AND COMPUTATIONAL TECHNIQUES; GENERAL MATHEMATICAL AND COMPUTATIONAL DEVELOPMENTS;
D O I
10.1209/0295-5075/17/6/012
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We present a new approach to density functional theory, which does not require the calculation of Kohn-Sham orbitals. The computational workload required by our method-which is based on the calculation of selected elements of the Green's function-scales linearly with the volume of the system, thus opening the way to first-principles calculations for very large systems. Some of the problems which still hinder the achievement of this goal are discussed, and possible solutions are outlined. As an application, we calculate the charge density of a model silicon supercell containing 64 atoms slightly displaced at random from equilibrium.
引用
收藏
页码:547 / 552
页数:6
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