LARGE-SCALE ELECTRONIC-STRUCTURE CALCULATIONS WITH MULTIGRID ACCELERATION

被引：132

作者：

BRIGGS, EL

SULLIVAN, DJ

BERNHOLC, J

机构：

[1] Department of Physics, North Carolina State University, Raleigh

来源：

PHYSICAL REVIEW B | 1995年 / 52卷 / 08期

关键词：

D O I：

10.1103/PhysRevB.52.R5471

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have developed a set of techniques for performing large-scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods permit efficient calculations on ill-conditioned systems with long length scales or high-energy cutoffs. The technique has been applied to systems containing up to 100 atoms, including a highly elongated diamond cell, an isolated C-60 molecule, and a 32-atom cell of GaN with the Ga d states in valence. The method is well suited for implementation on both vector and massively parallel architectures.

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页码：R5471 / R5474

页数：4

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