CAR-PARRINELLO MOLECULAR-DYNAMICS WITH VANDERBILT ULTRASOFT PSEUDOPOTENTIALS

被引：1376

作者：

LAASONEN, K

PASQUARELLO, A

CAR, R

LEE, C

VANDERBLIT, D

机构：

[1] AT&T BELL LABS, MURRAY HILL, NJ 07974 USA

[2] UNIV GENEVA, DEPT CONDENSED MATTER PHYS, CH-1211 GENEVA, SWITZERLAND

[3] HARVARD UNIV, DEPT PHYS, CAMBRIDGE, MA 02138 USA

[4] RUTGERS UNIV, DEPT PHYS & ASTRON, PISCATAWAY, NJ 08855 USA

来源：

PHYSICAL REVIEW B | 1993年 / 47卷 / 16期

关键词：

D O I：

10.1103/PhysRevB.47.10142

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We show how the ultrasoft pseudopotentials which have recently been proposed by Vanderbilt can be implemented efficiently in the context of Car-Parrinello molecular-dynamics simulations. We address the differences with respect to the conventional norm-conserving schemes, identify certain problems which arise, and indicate how these problems can be overcome. This scheme extends the possibility of performing first-principles molecular dynamics to systems including first-row elements and transition metals.

引用

页码：10142 / 10153

页数：12