CONVERGENCE OF LATTICE SUMS IN HARTREE-FOCK LCAO CALCULATIONS

被引：20

作者：

STOLL, H ^{[1
]}

PREUSS, H ^{[1
]}

机构：

[1] UNIV STUTTGART,INST THEORET CHEM,STUTTGART,WEST GERMANY

来源：

PHYSICA STATUS SOLIDI B-BASIC RESEARCH | 1973年 / 60卷 / 01期

关键词：

D O I：

10.1002/pssb.2220600120

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

引用

页码：185 / 189

页数：5

共 12 条

[1]

Andre J. M., 1971, International Journal of Quantum Chemistry, V5, P67, DOI 10.1002/qua.560050105

[2] METHOD OF EXECUTING TIGHT-BINDING METHOD OF ENERGY-BAND CALCULATIONS [J].

BARTLING, JQ .

PHYSICAL REVIEW B, 1971, 3 (10) :3170-&

[3] CONVERGENCE OF RECIPROCAL-LATTICE EXPANSIONS AND SELF-CONSISTENT ENERGY-BANDS OF NAF [J].

BRENER, NE ;

FRY, JL .

PHYSICAL REVIEW B, 1972, 6 (10) :4016-&

[4] APPLICATION OF GAUSSIAN-TYPE ORBITALS FOR CALCULATING ENERGY BAND STRUCTURES OF SOLIDS BY METHOD OF TIGHT BINDING [J].

CHANEY, RC ;

TUNG, TK ;

LIN, CC ;

LAFON, EE .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (01) :361-&

[5] RAPIDLY CONVERGENT PSEUDOPOTENTIALS - APPLICATION TO LITHIUM [J].

CHIA, KK ;

WONG, KC ;

JACOBS, RL .

JOURNAL OF PHYSICS F-METAL PHYSICS, 1972, 2 (05) :925-&

[6] GENERAL CRYSTALLINE HARTREE-FOCK FORMALISM - DIAMOND RESULTS [J].

EUWEMA, RN ;

WILHITE, DL ;

SURRATT, GT .

PHYSICAL REVIEW B, 1973, 7 (02) :818-831

[7]

Ewald PP, 1921, ANN PHYS-BERLIN, V64, P253

[8] COMPLETE CALCULATIONS OF ELECTRONIC ENERGIES OF SOLIDS [J].

HARRIS, FE ;

MONKHORST, HJ .

PHYSICAL REVIEW LETTERS, 1969, 23 (18) :1026-+

[9] CRYSTAL COULOMB ENERGIES .4. RAPID-CONVERGENCE ALGORITHM FOR QUANTUM-MECHANICAL CRYSTAL BINDING-ENERGIES [J].

METZGER, RM .

JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (11) :4847-&

[10]

PREUSS H, 1956, Z NATURFORSCH PT A, V11, P823

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