Self-interaction correction in a simple model

被引：9

作者：

Dinh, P. M. ^{[1
]}

Messud, J. ^{[1
]}

Reinhard, P. -G. ^{[2
]}

Suraud, E. ^{[1
]}

机构：

[1] Univ Toulouse 3, Phys Theor Lab, CNRS, F-31062 Toulouse, France

[2] Univ Erlangen Nurnberg, Inst Theoret Phys, D-91058 Erlangen, Germany

来源：

PHYSICS LETTERS A | 2008年 / 372卷 / 34期

关键词：

density functional theory; self-interaction correction; orthonormality of wavefunctions;

D O I：

10.1016/j.physleta.2008.06.069

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We discuss various ways to handle self-interaction corrections (SIC) to Density Functional Theory (DFT) calculations. To that end, we use a simple model of few particles in a finite number of states together with a simple zero-range interaction for which full Hartree-Fock can easily be computed as a benchmark. The model allows to shed some light on the balance between orthonormality of the involved states and energy variance. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：5598 / 5602

页数：5

共 27 条

[1]

Dreizler R.M., 1990, Density Functional Theory

[2] The optimized effective potential and the self-interaction correction in density functional theory: Application to molecules [J].

Garza, J ;

Nichols, JA ;

Dixon, DA .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (18) :7880-7890

[3] Critical assessment of the self-interaction-corrected local-density-functional method and its algorithmic implementation [J].

Goedecker, S ;

Umrigar, CJ .

PHYSICAL REVIEW A, 1997, 55 (03) :1765-1771

[4]

GRITSENKO OV, 2002, PHYS REV A, V64

[5] Exchange potential from the common energy denominator approximation for the Kohn-Sham Green's function:: Application to (hyper)polarizabilities of molecular chains [J].

Grüning, M ;

Gritsenko, OV ;

Baerends, EJ .

JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (15) :6435-6442

[6] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[7] THE DENSITY FUNCTIONAL FORMALISM, ITS APPLICATIONS AND PROSPECTS [J].

JONES, RO ;

GUNNARSSON, O .

REVIEWS OF MODERN PHYSICS, 1989, 61 (03) :689-746

[8] Nobel Lecture: Electronic structure of matter-wave functions and density functionals [J].

Kohn, W .

REVIEWS OF MODERN PHYSICS, 1999, 71 (05) :1253-1266

[9] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

[10] CONSTRUCTION AND APPLICATION OF AN ACCURATE LOCAL SPIN-POLARIZED KOHN-SHAM POTENTIAL WITH INTEGER DISCONTINUITY - EXCHANGE-ONLY THEORY [J].

KRIEGER, JB ;

YAN, L ;

IAFRATE, GJ .

PHYSICAL REVIEW A, 1992, 45 (01) :101-126

← 1 2 3 →