LOCAL HARDNESS REVISITED - DEFINITION AND THE SPIN-POLARIZED KOHN-SHAM FORMULATION OF DENSITY-FUNCTIONAL THEORY

被引：25

作者：

GARZA, J

ROBLES, J

机构：

[1] Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, México, 09340

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1994年 / 49卷 / 03期

关键词：

D O I：

10.1002/qua.560490308

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The definition of local hardness is clarified within the Kohn-Sham formulation of the density functional theory. Exact equations for the local hardness of open- and closed-shell electronic systems are derived. It is found that the Kohn-Sham independent particle kinetic energy does not contribute to local hardness. The apparent contradiction with previous work of Parr et al. is cleared up when the local hardness definition is revised. (C) 1994 John Wiley & Sons, Inc.

引用

页码：159 / 169

页数：11

共 13 条

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