Relationship between the effective potentials determining the density and the pair density

被引:1
|
作者
Nagy, A. [1 ]
机构
[1] Univ Debrecen, Dept Theoret Phys, H-4010 Debrecen, Hungary
关键词
Pair density functional theory; Density functional theory; Spherically and system-averaged pair density; Pauli potential; N-PARTICLE DENSITIES; FUNCTIONAL THEORY; KINETIC-ENERGY; MATRICES; REPRESENTABILITY;
D O I
10.1016/j.comptc.2012.08.035
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
A link between density and pair density functional theories is presented. The method of Levy, Perdew and Sahni is used to derive a relationship between the effective potentials of the Euler equation of the density functional theory and the Pauli potential of the pair density functional theory and between the effective potential for the spherically and system-averaged pair density and the Pauli potential of the pair density functional theory. These expressions can be considered constraints that the Pauli potential and the effective potentials should fulfil. They might be very useful in constructing approximations. (c) 2012 Elsevier B.V. All rights reserved.
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页码:97 / 100
页数:4
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