SOME REMARKS ON THE DENSITY FUNCTIONAL THEORY OF FEW-ELECTRON SYSTEMS

被引：171

作者：

PARR, RG

BARTOLOTTI, LJ

机构：

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1983年 / 87卷 / 15期

关键词：

D O I：

10.1021/j100238a023

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：2810 / 2815

页数：6

共 22 条

[1] ON THE FUNCTIONAL DERIVATIVE OF THE KINETIC-ENERGY DENSITY FUNCTIONAL [J].

BARTOLOTTI, LJ ;

ACHARYA, PK .

JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (09) :4576-4585

[2] ELECTRONEGATIVITIES OF THE ELEMENTS FROM SIMPLE X-ALPHA THEORY [J].

BARTOLOTTI, LJ ;

GADRE, SR ;

PARR, RG .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (09) :2945-2948

[3]

CONNOLLY JWD, 1977, SEMIEMPIRICAL METH A, P105

[4] ELEMENTARY PROPERTIES OF AN ENERGY FUNCTIONAL OF FIRST-ORDER REDUCED DENSITY MATRIX [J].

DONNELLY, RA ;

PARR, RG .

JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (10) :4431-4439

[5] FUNDAMENTAL DIFFERENCE BETWEEN ENERGY FUNCTIONALS BASED ON 1ST-ORDER AND ON 2ND-ORDER DENSITY MATRICES [J].

DONNELLY, RA .

JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (07) :2874-2879

[6]

DONNELLY RA, 1977, THESIS U N CAROLINA

[7]

GELFAND IM, 1963, CALCULUS VARIATIONS, P10

[8] HOHENBERG-KOHN THEOREM FOR NONLOCAL EXTERNAL POTENTIALS [J].

GILBERT, TL .

PHYSICAL REVIEW B, 1975, 12 (06) :2111-2120

[9]

GOPINATHAN MS, 1980, ISRAEL J CHEM, V19, P209

[10]

GYFTOUPOULUS EP, 1966, P NATL ACAD SCI USA, V60, P786

← 1 2 3 →