EFFICIENT APPROACH TO THE ABINITIO HARTREE-FOCK PROBLEM OF SOLIDS, WITH APPLICATION TO DIAMOND AND SILICON

被引:27
作者
VONDERLINDEN, W [1 ]
FULDE, P [1 ]
BOHNEN, KP [1 ]
机构
[1] KERNFORSCHUNGSZENTRUM KARLSRUHE GMBH, INST NUKL FESTKORPERFORSCH, D-7500 KARLSRUHE 1, FED REP GER
来源
PHYSICAL REVIEW B | 1986年 / 34卷 / 02期
关键词
D O I
10.1103/PhysRevB.34.1063
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
引用
收藏
页码:1063 / 1070
页数:8
相关论文
共 42 条
[1]   SOLUTION OF HARTREE-FOCK EQUATION IN TERMS OF OCALIZED ORBITALS [J].
ADAMS, WH .
JOURNAL OF CHEMICAL PHYSICS, 1961, 34 (01) :89-&
[2]   ELECTRON CORRELATIONS IN THE GROUND-STATE OF COVALENT SEMICONDUCTORS [J].
BORMANN, W ;
FULDE, P .
PHYSICAL REVIEW B, 1985, 31 (12) :7800-7811
[3]   1ST-PRINCIPLES LINEAR COMBINATION OF ATOMIC ORBITALS METHOD FOR THE COHESIVE AND STRUCTURAL-PROPERTIES OF SOLIDS - APPLICATION TO DIAMOND [J].
CHELIKOWSKY, JR ;
LOUIE, SG .
PHYSICAL REVIEW B, 1984, 29 (06) :3470-3481
[4]  
DIETERICH K, COMMUNICATION
[5]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].
DITCHFIELD, R ;
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+
[6]   EXACT-EXCHANGE HARTREE-FOCK CALCULATIONS FOR PERIODIC-SYSTEMS .2. RESULTS FOR GRAPHITE AND HEXAGONAL BORON-NITRIDE [J].
DOVESI, R ;
PISANI, C ;
ROETTI, C .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1980, 17 (03) :517-529
[7]   EXACT-EXCHANGE HARTREE-FOCK CALCULATIONS FOR PERIODIC SYSTEMS .3. GROUND-STATE PROPERTIES OF DIAMOND [J].
DOVESI, R ;
PISANI, C ;
RICCA, F ;
ROETTI, C .
PHYSICAL REVIEW B, 1980, 22 (12) :5936-5944
[8]   EXACT-EXCHANGE HARTREE-FOCK CALCULATIONS FOR PERIODIC-SYSTEMS .5. GROUND-STATE PROPERTIES OF SILICON [J].
DOVESI, R ;
CAUSA, M ;
ANGONOA, G .
PHYSICAL REVIEW B, 1981, 24 (08) :4177-4183
[9]   GENERAL CRYSTALLINE HARTREE-FOCK FORMALISM - DIAMOND RESULTS [J].
EUWEMA, RN ;
WILHITE, DL ;
SURRATT, GT .
PHYSICAL REVIEW B, 1973, 7 (02) :818-831
[10]   ELECTRONIC-STRUCTURE OF A TI(0001) FILM [J].
FEIBELMAN, PJ ;
APPELBAUM, JA ;
HAMANN, DR .
PHYSICAL REVIEW B, 1979, 20 (04) :1433-1443