The Pauli Potential From the Differential Virial Theorem

被引：36
作者：
Nagy, A. [1 ]
机构：
[1] Univ Debrecen, Dept Theoret Phys, H-4010 Debrecen, Hungary
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2010年 / 110卷 / 12期
关键词：
Density functional theory; Pauli potential; differential virial theorem; LOCAL IONIZATION ENERGIES; ELECTRON-DENSITY; COULOMB-SYSTEMS; KINETIC-ENERGY; GROUND-STATE; MOLECULES; EXCHANGE; PARTICLE; EQUATION; ATOMS;
D O I：
10.1002/qua.22497
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：
Recently, a first-order differential equation for the functional derivative of the kinetic energy functional is derived for spherically symmetric systems using the differential virial theorem of Nagy and March. Here, a more general first-order differential equation for the Pauli potential (valid not only for spherically symmetric systems) is derived by applying the differential virial theorem of Holas and March. The solution of the equation can be given by quantities capable of fully determining every property of a Coulomb system. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110: 2117-2120, 2010
引用
收藏
页码：2117 / 2120
页数：4
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