The correlation energy in terms of density moments along the adiabatic connection in the density functional theory

被引：16

作者：

Bene, E ^{[1
]}

Nagy, A ^{[1
]}

机构：

[1] Univ Debrecen, Dept Theoret Phys, H-4010 Debrecen, Hungary

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 324卷 / 5-6期

基金：

匈牙利科学研究基金会;

关键词：

D O I：

10.1016/S0009-2614(00)00674-6

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：

Hierarchies of equations for the correlation energy and kinetic energy correction functionals are reviewed. Truncation of the hierarchies at different orders leads to explicit relations for the correlation energy and its kinetic component which are expanded in terms of powers of the moments of the electron density. The dependence of the correlation energy on the adiabatic constant is presented for several atoms and ions. For some two- and four-electron systems the correlation energy and its derivative are compared with the exact results, and with the local density and the generalized gradient values. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：475 / 481

页数：7

共 14 条

[1] Burke K., 1998, ELECT DENSITY FUNCTI
[2] Clementi E., 1974, Atomic Data and Nuclear Data Tables, V14, P177, DOI 10.1016/S0092-640X(74)80016-1
[3] Correlation energies for some two- and four-electron systems along the adiabatic connection in density functional theory
Colonna, F
Savin, A
[J]. JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (06) : 2828 - 2835
[4] JOUBERT D, IN PRESS J CHEM PHYS
[5] EXCHANGE-CORRELATION ENERGY OF A METALLIC SURFACE
LANGRETH, DC
PERDEW, JP
[J]. SOLID STATE COMMUNICATIONS, 1975, 17 (11) : 1425 - 1429
[6] HELLMANN-FEYNMAN, VIRIAL, AND SCALING REQUISITES FOR THE EXACT UNIVERSAL DENSITY FUNCTIONALS - SHAPE OF THE CORRELATION POTENTIAL AND DIAMAGNETIC SUSCEPTIBILITY FOR ATOMS
LEVY, M
PERDEW, JP
[J]. PHYSICAL REVIEW A, 1985, 32 (04): : 2010 - 2021
[7] Expansion of the density-functional energy components Ec and Tc in terms of moments of the electron density
Liu, S
Nagy, A
Parr, RG
[J]. PHYSICAL REVIEW A, 1999, 59 (02): : 1131 - 1134
[8] Expansions of the correlation-energy density functional E(c)[rho] and its kinetic-energy component T-c[rho] in terms of homogeneous functionals
Liu, SB
Parr, RG
[J]. PHYSICAL REVIEW A, 1996, 53 (04): : 2211 - 2219
[9] HIERARCHIES OF EQUATIONS FOR THE LEGENDRE TRANSFORMS OF ENERGY FUNCTIONALS
NAGY, A
[J]. PHYSICAL REVIEW A, 1995, 52 (02): : 984 - 991
[10] HIERARCHY OF EQUATIONS FOR THE ENERGY FUNCTIONAL OF THE DENSITY-FUNCTIONAL THEORY
NAGY, A
[J]. PHYSICAL REVIEW A, 1993, 47 (04): : 2715 - 2719

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