EXPRESSION OF THE EXACT ELECTRON-CORRELATION-ENERGY DENSITY-FUNCTIONAL IN TERMS OF FIRST-ORDER DENSITY-MATRICES

被引：41

作者：

SAVIN, A

机构：

[1] Laboratoire Dynamique des Interactions Moléculaires (CNRS), Université Pierre et Marie Curie

来源：

PHYSICAL REVIEW A | 1995年 / 52卷 / 03期

关键词：

D O I：

10.1103/PhysRevA.52.R1805

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

The density-functional correlation energy is given in terms of first-order density matrices. These are generated either by switching off the electron-electron interaction, or by a uniform scaling of the density. An expression using Kohn-Sham exchange-only eigenvalues is also given.

引用

页码：R1805 / R1807

页数：3

共 50 条

[21] Change in analytic structure of first-order density matrix as a functional of electron density due to inter-particle correlation: a two-electron model example
March, NH
Rubio, A
CHEMICAL PHYSICS LETTERS, 2004, 398 (4-6) : 445 - 448
[22] An exact second-order expression for the density functional theory correlation potential for molecules
Ivanov, S
Bartlett, RJ
JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (05): : 1952 - 1955
[23] ONE-ELECTRON DENSITY-MATRICES AND ENERGY GRADIENTS IN THE RANDOM-PHASE-APPROXIMATION
ORTIZ, JV
JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (08): : 6743 - 6749
[24] Generalized density-functional theory: Conquering theN-representability problem with exact functionals for the electron pair density and the second-order reduced density matrix
Paul W. Ayers
Mel Levy
Journal of Chemical Sciences, 2005, 117 : 507 - 514
[25] Differential equation for the Dirac single-particle first-order density matrix in terms of the ground-state electron density
March, N. H.
Gal, T.
Howard, I. A.
PHYSICAL REVIEW A, 2010, 81 (06)
[26] First-order exchange energy of intermolecular interactions from coupled cluster density matrices and their cumulants
Korona, Tatiana
JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (22):
[27] APPROXIMATING Q-ORDER REDUCED DENSITY-MATRICES IN TERMS OF THE LOWER-ORDER ONES .2. APPLICATIONS
COLMENERO, F
VALDEMORO, C
PHYSICAL REVIEW A, 1993, 47 (02): : 979 - 985
[28] Extending Conceptual Density Functional Theory toward First-Order Reduced Density Matrices: An Open Subsystems Viewpoint on the Fukui Matrix
Acke, Guillaume
Van Hende, Daria
De Vriendt, Xeno
Bultinck, Patrick
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, 19 (16) : 5418 - 5426
[29] Density-functional theory based on the electron distribution on the energy coordinate
Takahashi, Hideaki
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2018, 51 (05)
[30] On the exact formulation of multi-configuration density-functional theory: electron density versus orbitals occupation
Fromager, Emmanuel
MOLECULAR PHYSICS, 2015, 113 (05) : 419 - 434

← 1 2 3 4 5 →