AUGMENTED-PLANE-WAVE FORCES

被引：78

作者：

SOLER, JM

WILLIAMS, AR

机构：

[1] IBM CORP,RES DIV,ZURICH RES LAB,CH-8803 RUSCHLIKON,SWITZERLAND

[2] IBM CORP,THOMAS J WATSON RES CTR,YORKTOWN HTS,NY 10598

来源：

PHYSICAL REVIEW B | 1990年 / 42卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.42.9728

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Results are presented that demonstrate the effectiveness of a calculational method of electronic-structure theory. The method combines the power (tractable basis-set size) and flexibility (transition and first-row elements) of the augmented-plane-wave method with the computational efficiency of the Car-Parrinello method of molecular dynamics and total-energy minimization. Equilibrium geometry and vibrational frequencies in agreement with experiment are presented for Si, to demonstrate agreement with existing methods and for Cu, N2, and H2O to demonstrate the broader applicability of the approach. © 1990 The American Physical Society.

引用

页码：9728 / 9731

页数：4