Fully-selfconsistent electronic-structure calculation using nonorthogonal localized orbitals within a finite-difference real-space scheme and ultrasoft pseudopotential

被引：18

作者：

Hoshi, T ^{[1
]}

Fujiwara, T ^{[1
]}

机构：

[1] Univ Tokyo, Dept Appl Phys, Bunkyo Ku, Tokyo 113, Japan

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 1997年 / 66卷 / 12期

关键词：

first principle electronic-structure calculation; real space method; order-M method;

D O I：

10.1143/JPSJ.66.3710

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We construct a fully-selfconsistent formalism of ab initio electronic-structure calculations, where basis orbitals are localized, nonorthogonal, and given on a real-space regular grid. A window function is adopted to optimize localized basis orbitals. As an example, the groundstate of diamond crystal is calculated using the ultrasoft pseudopotential.

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页码：3710 / 3713

页数：4

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