LOCALIZED AND CANONICAL ATOMIC ORBITALS IN SELF-INTERACTION CORRECTED LOCAL DENSITY FUNCTIONAL APPROXIMATION

被引：95

作者：

PEDERSON, MR ^{[1
]}

LIN, CC ^{[1
]}

机构：

[1] UNIV WISCONSIN, DEPT PHYS, MADISON, WI 53706 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1988年 / 88卷 / 03期

关键词：

D O I：

10.1063/1.454104

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：

引用

页码：1807 / 1817

页数：11

共 30 条

[1]

Clementi E., 1974, Atomic Data and Nuclear Data Tables, V14, P177, DOI 10.1016/S0092-640X(74)80016-1

[2]

CONDON EU, 1967, THEORY ATOMIC SPECTR

[3] ELECTRON-AFFINITIES IN THE SELF-INTERACTION-CORRECTED LOCAL SPIN-DENSITY APPROXIMATION [J].

HARRISON, JG .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (05) :2849-2853

[4] DENSITY FUNCTIONAL THEORY OF BOUND-STATES OF POSITRONS IN NEGATIVE-IONS [J].

HARRISON, JG .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (03) :1659-1663

[5] DENSITY FUNCTIONAL CALCULATIONS FOR ATOMS IN THE 1ST TRANSITION SERIES [J].

HARRISON, JG .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (05) :2265-2269

[6] AN IMPROVED SELF-INTERACTION-CORRECTED LOCAL SPIN-DENSITY FUNCTIONAL FOR ATOMS [J].

HARRISON, JG .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (07) :4562-4566

[7] SELF-INTERACTION CORRECTION TO THE LOCAL DENSITY HARTREE-FOCK ATOMIC CALCULATIONS OF EXCITED AND GROUND-STATES [J].

HARRISON, JG ;

HEATON, RA ;

LIN, CC .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1983, 16 (12) :2079-2091

[8] SELF-INTERACTION CORRECTION FOR ENERGY-BAND CALCULATIONS - APPLICATION TO LICL [J].

HEATON, RA ;

HARRISON, JG ;

LIN, CC .

SOLID STATE COMMUNICATIONS, 1982, 41 (11) :827-829

[9] SELF-INTERACTION CORRECTION FOR DENSITY-FUNCTIONAL THEORY OF ELECTRONIC-ENERGY BANDS OF SOLIDS [J].

HEATON, RA ;

HARRISON, JG ;

LIN, CC .

PHYSICAL REVIEW B, 1983, 28 (10) :5992-6007

[10] DENSITY FUNCTIONAL THEORY WITH SELF INTERACTION CORRECTION OF THE ELECTRONIC-ENERGY STRUCTURE OF IMPURITY ATOMS IN INSULATOR CRYSTALS [J].

HEATON, RA ;

HARRISON, JG ;

LIN, CC .

PHYSICAL REVIEW B, 1985, 31 (02) :1077-1089

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