NONLOCAL APPROXIMATION TO EXCHANGE POTENTIAL AND KINETIC-ENERGY OF AN INHOMOGENEOUS ELECTRON-GAS

被引：282

作者：

ALONSO, JA ^{[1
]}

GIRIFALCO, LA ^{[1
]}

机构：

[1] UNIV PENN, RES STRUCT MATTER LAB, PHILADELPHIA, PA 19104 USA

来源：

PHYSICAL REVIEW B | 1978年 / 17卷 / 10期

关键词：

D O I：

10.1103/PhysRevB.17.3735

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A nonlocal approximation to the exchange energy and the exchange potential of an inhomogeneous electron gas is presented that is based on the conservation of the main characteristics of the correct Fermi hole. Tested for atoms, it gives better results than the local-density approximation. A new kinetic-energy functional in the Hartree-Fock approximation is also derived that depends explicitly on the exchange-correlation factor. When our nonlocal approximation is used in it, resonable results for the kinetic energy of atoms are obtained. © 1978 The American Physical Society.

引用

页码：3735 / 3743

页数：9

共 46 条

[1] NONLOCAL APPROXIMATION TO EXCHANGE ENERGY OF NON-HOMOGENOUS ELECTRON-GAS [J].

ALONSO, JA ;

GIRIFALCO, LA .

SOLID STATE COMMUNICATIONS, 1977, 24 (02) :135-138

[2] GRADIENT CORRECTIONS IN ENERGY DENSITY FUNCTIONAL [J].

ALONSO, JA ;

GIRIFALCO, LA .

CHEMICAL PHYSICS LETTERS, 1978, 53 (01) :190-191

[3] SEMI-STATISTICAL MODEL FOR METALS [J].

ALONSO, JA ;

SANTOS, E .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1977, 38 (03) :307-310

[4] CHARGE-TRANSFER IN BINARY-ALLOYS AND TO IMPURITIES IN IRON [J].

ALONSO, JA ;

GIRIFALCO, LA .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1977, 38 (08) :869-876

[5] SELF-CONSISTENT ENERGY BANDS OF CU VIA X ALPHA BETA METHOD [J].

BORING, AM .

PHYSICAL REVIEW B, 1971, 3 (10) :3093-&

[6]

BROOKS H, 1958, NUOVO CIMENTO SUPPLE, V7, P165

[7]

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

[8] SELF-CONSISTENT RELATIVISTIC APW CALCULATION OF ELECTRONIC-STRUCTURE OF NIOBIUM WITH A NON-MUFFIN-TIN POTENTIAL [J].

ELYASHAR, N ;

KOELLING, DD .

PHYSICAL REVIEW B, 1977, 15 (08) :3620-3632

[9] L-AVERAGED EXCHANGE TERM IN HARTREE-FOCK EQUATIONS [J].

GARRETT, WR ;

MULLINS, LD .

JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (09) :4140-&

[10] ON INHOMOGENEITY CORRECTION OF KINETIC ENERGY OF A FERMION GAS [J].

GOMBAS, P .

PHYSICS LETTERS A, 1969, A 28 (08) :585-&

← 1 2 3 4 5 →