Correlation Energy Expressions from the Adiabatic-Connection Fluctuation-Dissipation Theorem Approach

被引：117

作者：

Angyan, Janos G. ^{[1
,2
]}

Liu, Ru-Fen ^{[1
,2
]}

Toulouse, Julien ^{[3
,4
]}

Jansen, Georg ^{[5
]}

机构：

[1] Nancy Univ, Inst Jean Barriol, CRM2, F-54506 Vandoeuvre Les Nancy, France

[2] CNRS, F-54506 Vandoeuvre Les Nancy, France

[3] Univ Paris 06, Chim Theor Lab, F-75005 Paris, France

[4] CNRS, F-75005 Paris, France

[5] Univ Duisburg Essen, Fak Chem, D-45117 Essen, Germany

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2011年 / 7卷 / 10期

关键词：

RANDOM-PHASE-APPROXIMATION; GENERALIZED GRADIENT APPROXIMATION; EXCHANGE-CORRELATION ENERGY; STATE CORRELATION ENERGIES; BASIS-SET CONVERGENCE; SURFACE;

D O I：

10.1021/ct200501r

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：

We explore several random phase approximation (RPA) correlation energy variants within the adiabatic-connection fluctuation dissipation theorem approach. These variants differ in the way the exchange interactions are treated. One of these variants, named dRPA-II, is original to this work and closely resembles the second-order screened exchange (SOSEX) method. We discuss and clarify the connections among different RPA formulations. We derive the spin-adapted forms of all the variants for closed-shell systems and test them on a few atomic and molecular systems with and without range separation of the electron electron interaction.

引用

页码：3116 / 3130

页数：15

共 71 条

[1] van der Waals forces in density functional theory:: Perturbational long-range electron-interaction corrections -: art. no. 012510 [J].

Angyán, JG ;

Gerber, IC ;

Savin, A ;

Toulouse, J .

PHYSICAL REVIEW A, 2005, 72 (01)

[2] Total energy method from many-body formulation [J].

Aryasetiawan, F ;

Miyake, T ;

Terakura, K .

PHYSICAL REVIEW LETTERS, 2002, 88 (16) :4

[3]

Boese A. D., 2002, COMMUNICATION

[4] A new parametrization of exchange-correlation generalized gradient approximation functionals [J].

Boese, AD ;

Handy, NC .

JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (13) :5497-5503

[5] GROUND-STATE CORRELATION ENERGIES FOR ATOMIC IONS WITH 3 TO 18 ELECTRONS [J].

CHAKRAVORTY, SJ ;

GWALTNEY, SR ;

DAVIDSON, ER ;

PARPIA, FA ;

FISCHER, CF .

PHYSICAL REVIEW A, 1993, 47 (05) :3649-3670

[6] Variational energy functionals of the Green function and of the density tested on molecules [J].

Dahlen, NE ;

van Leeuwen, R ;

von Barth, U .

PHYSICAL REVIEW A, 2006, 73 (01)

[7] GROUND-STATE CORRELATION ENERGIES FOR 2-ELECTRON TO 10-ELECTRON ATOMIC IONS [J].

DAVIDSON, ER ;

HAGSTROM, SA ;

CHAKRAVORTY, SJ ;

UMAR, VM ;

FISCHER, CF .

PHYSICAL REVIEW A, 1991, 44 (11) :7071-7083

[8] Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration [J].

Eshuis, Henk ;

Yarkony, Julian ;

Furche, Filipp .

JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (23)

[9] On the universality of the long-/short-range separation in multiconfigurational density-functional theory [J].

Fromager, Emmanuel ;

Toulouse, Julien ;

Jensen, Hans Jorgen Aa. .

JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (07)

[10] Describing static correlation in bond dissociation by Kohn-Sham density functional theory [J].

Fuchs, M ;

Niquet, YM ;

Gonze, X ;

Burke, K .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (09)

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