CORE-CANCELLATION FUNCTIONS FOR EVALUATING EXCHANGE-CORRELATION FUNCTIONALS IN FIRST-PRINCIPLES PSEUDOPOTENTIAL CALCULATIONS

被引：13

作者：

HOLZWARTH, NAW

ZENG, Y

机构：

[1] Department of Physics, Wake Forest University, Winston-Salem

来源：

PHYSICAL REVIEW B | 1994年 / 49卷 / 04期

关键词：

D O I：

10.1103/PhysRevB.49.2351

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Within the framework of density-functional theory, first-principles pseudopotential methods have been highly successful in modeling the valence-electron properties of solids in their ground states. In this paper! we introduce ''core-cancellation functions'' which are designed to improve the accuracy of the treatment of the exchange-correlation interaction. This formalism, expected to be especially effective for transition metals, is tested for bulk tungsten and niobium, comparing results obtained using the local-density approximation to those obtained using the generalized gradient approximation.

引用

页码：2351 / 2361

页数：11

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