DENSITY-FUNCTIONAL THEORY AND INTERIONIC POTENTIALS

被引：22

作者：

ALLAN, NL ^{[1
]}

MACKRODT, WC ^{[1
]}

机构：

[1] ICI CHEM & POLYMERS LTD,RUNCORN WA7 4QD,CHESHIRE,ENGLAND

来源：

PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES | 1994年 / 69卷 / 05期

关键词：

D O I：

10.1080/01418639408240155

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A brief review is presented of how density functional theory has been used to obtain interionic potentials in solids. The advantage and also the limitations of this approach are stressed. Functionals based on the uniform electron gas are much more successful than might have been anticipated from the underlying assumptions of the model.

引用

页码：871 / 878

页数：8

共 40 条

[31] POTENTIAL-INDUCED BREATHING MODEL FOR THE ELASTIC-MODULI AND HIGH-PRESSURE BEHAVIOR OF THE CUBIC ALKALINE-EARTH OXIDES [J].

MEHL, MJ ;

HEMLEY, RJ ;

BOYER, LL .

PHYSICAL REVIEW B, 1986, 33 (12) :8685-8696

[32]

MULHAUSEN C, 1981, PHYS REV B, V23, P900

[33] LOCAL ASYMPTOTIC GRADIENT CORRECTIONS TO THE ENERGY FUNCTIONAL OF AN ELECTRON-GAS [J].

PEARSON, EW ;

GORDON, RG .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) :881-889

[34]

Pyper N C, 1991, ADV SOLID STATE CHEM, V2, P223

[35] THEORY FOR INTERACTIONS BETWEEN CLOSED SHELL SYSTEMS [J].

RAE, AIM .

CHEMICAL PHYSICS LETTERS, 1973, 18 (04) :574-577

[36] CALCULATION OF INTERACTION BETWEEN PAIRS OF RARE-GAS ATOMS [J].

RAE, AIM .

MOLECULAR PHYSICS, 1975, 29 (02) :467-483

[37]

SANGSTER MJ, 1985, PHILOS MAG B, V52, P717

[38] ON STABILITY OF MOLECULES IN THOMAS-FERMI THEORY [J].

TELLER, E .

REVIEWS OF MODERN PHYSICS, 1962, 34 (04) :627-&

[39] SCALED ELECTRON-GAS APPROXIMATION FOR INTER-MOLECULAR FORCES [J].

WALDMAN, M ;

GORDON, RG .

JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (03) :1325-1339

[40] INFLUENCE OF ELECTRON DISTRIBUTION ON ATOMIC INTERACTION POTENTIALS [J].

WEDEPOHL, PT .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1967, 92 (575P) :79-&

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