SIMULTANEOUS RELAXATION OF NUCLEAR GEOMETRIES AND ELECTRIC CHARGE-DENSITIES IN ELECTRONIC-STRUCTURE THEORIES

被引：94

作者：

BENDT, P ^{[1
]}

ZUNGER, A ^{[1
]}

机构：

[1] SOLAR ENERGY RES INST, GOLDEN, CO 80401 USA

来源：

PHYSICAL REVIEW LETTERS | 1983年 / 50卷 / 21期

关键词：

D O I：

10.1103/PhysRevLett.50.1684

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

引用

页码：1684 / 1688

页数：5

共 21 条

[1] NEW APPROACH FOR SOLVING THE DENSITY-FUNCTIONAL SELF-CONSISTENT-FIELD PROBLEM [J].

BENDT, P ;

ZUNGER, A .

PHYSICAL REVIEW B, 1982, 26 (06) :3114-3137

[2]

BENDT P, 1981, B AM PHYS SOC, V26, P783

[3] Forces in molecules [J].

Feynman, RP .

PHYSICAL REVIEW, 1939, 56 (04) :340-343

[4] NUMERICAL TEST OF INTEGRAL HELLMANN-FEYNMAN THEOREM [J].

FINK, WH ;

ALLEN, LC .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (08) :3270-&

[5] CHARGE DENSITY OF DIAMOND [J].

GOROFF, I ;

KLEINMAN, L .

PHYSICAL REVIEW, 1967, 164 (03) :1100-&

[6]

Hellmann H., 1937, EINFUHRUNG QUANTENCH, P285

[7] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

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

[8] MOMENTUM-SPACE FORMALISM FOR THE TOTAL ENERGY OF SOLIDS [J].

IHM, J ;

ZUNGER, A ;

COHEN, ML .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1979, 12 (21) :4409-4422

[9] QUANTUM-MECHANICAL FORCE CALCULATIONS IN SOLIDS - THE PHONON-SPECTRUM OF SI [J].

IHM, J ;

YIN, MT ;

COHEN, ML .

SOLID STATE COMMUNICATIONS, 1981, 37 (06) :491-494

[10] ANALYSIS OF CHARGE DISTRIBUTIONS - HYDROGEN FLUORIDE [J].

KERN, CW ;

KARPLUS, M .

JOURNAL OF CHEMICAL PHYSICS, 1964, 40 (05) :1374-+

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