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.
机构:
Jinan Univ, Inst Environm & Climate Res, Guangzhou 511443, Peoples R China
Chinese Acad Sci, Guangzhou Inst Geochem, State Key Lab Organ Geochem, Guangzhou 510640, Peoples R China
Chinese Acad Sci, Guangdong Prov Key Lab Environm Protect & Resourc, Guangzhou 510640, Peoples R China
Univ British Columbia, Dept Chem, Vancouver, BC V6T 1Z1, CanadaJinan Univ, Inst Environm & Climate Res, Guangzhou 511443, Peoples R China
Peng, Long
Liu, Yonglin
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机构:
Jinan Univ, Inst Environm & Climate Res, Guangzhou 511443, Peoples R China
Chinese Acad Sci, Guangzhou Inst Geochem, State Key Lab Organ Geochem, Guangzhou 510640, Peoples R China
Chinese Acad Sci, Guangdong Prov Key Lab Environm Protect & Resourc, Guangzhou 510640, Peoples R China
Hangzhou Puyu Technol Dev Co Ltd, Hangzhou 311305, Peoples R ChinaJinan Univ, Inst Environm & Climate Res, Guangzhou 511443, Peoples R China