A STRAIGHTFORWARD METHOD FOR GENERATING SOFT TRANSFERABLE PSEUDOPOTENTIALS

被引：459

作者：

TROULLIER, N

MARTINS, JL

机构：

[1] Department of Chemical Engineering, Materials Science University of Minnesota, Minneapolis

来源：

SOLID STATE COMMUNICATIONS | 1990年 / 74卷 / 07期

关键词：

D O I：

10.1016/0038-1098(90)90686-6

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We present a simple procedure for generating first-principles norm-conserving pseudopotentials which are very soft and therefore have good convergence properties when used in plane-wave calculations of the band structure and total-energy of materials. Using diamond as a test case, we show that our pseudopotential is more efficient for plane wave calculations than the most commonly used pseudopotentials. © 1990.

引用

页码：613 / 616

页数：4

共 7 条

[1]

COHEN ML, 1985, HIGHLIGHTS CONDENSED

[2] NORM-CONSERVING PSEUDOPOTENTIALS [J].