DENSITY-MATRIX CALCULATIONS FOR MOLECULES AND CLUSTERS .1. THEORETICAL FOUNDATIONS

被引：4

作者：

GOLLISCH, H ^{[1
]}

FRITSCHE, L ^{[1
]}

机构：

[1] SONDERFORSCH BEREICH 126 GOTTINGEN CLAUSTHAL, D-3392 CLAUSTHAL, FED REP GER

来源：

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS | 1981年 / 14卷 / 23期

关键词：

D O I：

10.1088/0022-3700/14/23/009

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

引用

页码：4441 / 4449

页数：9

共 15 条

[1]

BAERENDS EJ, 1978, INT J QUANTUM CHEM, V12, P169

[2] SELF-CONSISTENT STUDY OF SURFACES OF SIMPLE METALS BY THE DENSITY-MATRIX METHOD - (100) AND (110) SURFACES OF NA, K, RB, AND CS [J].

BOHNEN, KP ;

YING, SC .

PHYSICAL REVIEW B, 1980, 22 (04) :1806-1817

[3] 1ST-ROW DIATOMIC-MOLECULES AND LOCAL DENSITY MODELS [J].

DUNLAP, BI ;

CONNOLLY, JWD ;

SABIN, JR .

JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (12) :4993-4999

[4] *UBER EINE APPROXIMATION DES HARTREEFOGKSCHEN POTENTIALS DURCH EINE UNIVERSELLE POTENTIALFUNKTION [J].

GASPAR, R .

ACTA PHYSICA ACADEMIAE SCIENTIARUM HUNGARICAE, 1954, 3 (3-4) :263-286

[5] BINDING-ENERGY CALCULATIONS FOR METAL AGGREGATES [J].

GOLLISCH, H ;

FRITSCHE, L .

ZEITSCHRIFT FUR PHYSIK B-CONDENSED MATTER, 1979, 33 (01) :13-20

[6] THEORY FOR FORCES BETWEEN CLOSED-SHELL ATOMS AND MOLECULES [J].

GORDON, RG ;

KIM, YS .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (06) :3122-&

[7] EXCHANGE AND CORRELATION IN ATOMS, MOLECULES, AND SOLIDS BY SPIN-DENSITY FUNCTIONAL FORMALISM [J].

GUNNARSSON, O ;

LUNDQVIST, BI .

PHYSICAL REVIEW B, 1976, 13 (10) :4274-4298

[8]

GUNNARSSON O, 1977, J CHEM PHYS, V67, P3970, DOI 10.1063/1.435414

[9] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

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

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

KOHN, W ;

SHAM, LJ .

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

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