An efficient algorithm for electronic-structure calculations

被引：15

作者：

Tsuchida, E ^{[1
]}

机构：

[1] AIST, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2002年 / 71卷 / 01期

关键词：

density-functional theory; quasi-Newton method; BFGS update; finite-element method; Born-Oppenheimer dynamics;

D O I：

10.1143/JPSJ.71.197

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We show how to adapt the quasi-Newton method to the electronic-structure calculations using systematic basis sets. Our implementation requires less iterations than the conjugate gradient method, while the computational cost per iteration is much lower. The memory usage is also quite modest, thanks to the efficient representation of the approximate Hessian.

引用

页码：197 / 203

页数：7

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