FITTING THE COULOMB POTENTIAL VARIATIONALLY IN LINEAR-COMBINATION-OF-ATOMIC-ORBITALS DENSITY-FUNCTIONAL CALCULATIONS

被引:258
作者
MINTMIRE, JW [1 ]
DUNLAP, BI [1 ]
机构
[1] UNIV FLORIDA,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611
来源
PHYSICAL REVIEW A | 1982年 / 25卷 / 01期
关键词
D O I
10.1103/PhysRevA.25.88
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
引用
收藏
页码:88 / 95
页数:8
相关论文
共 26 条
[1]   ELECTRONIC-STRUCTURE OF CU(111) SURFACE [J].
APPELBAUM, JA ;
HAMANN, DR .
SOLID STATE COMMUNICATIONS, 1978, 27 (09) :881-883
[2]   Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J].
Baerends, E. J. ;
Ellis, D. E. ;
Ros, P. .
CHEMICAL PHYSICS, 1973, 2 (01) :41-51
[3]   Self-consistent molecular Hartree-Fock-Slater calculations - II. The effect of exchange scaling in some small molecules [J].
Baerends, E. J. ;
Ros, P. .
CHEMICAL PHYSICS, 1973, 2 (01) :52-59
[4]  
CONNOLLY JWD, 1977, MODERN THEORETICAL A, V7, P105
[5]   AN EXTENDED BASIS SET LCAO CHI-ALPHA TREATMENT OF NIH AND NI2 [J].
DUNLAP, BI ;
YU, HL .
CHEMICAL PHYSICS LETTERS, 1980, 73 (03) :525-529
[6]   1ST-ROW DIATOMIC-MOLECULES AND LOCAL DENSITY MODELS [J].
DUNLAP, BI ;
CONNOLLY, JWD ;
SABIN, JR .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (12) :4993-4999
[7]   SOME APPROXIMATIONS IN APPLICATIONS OF X-ALPHA THEORY [J].
DUNLAP, BI ;
CONNOLLY, JWD ;
SABIN, JR .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (08) :3396-3402
[8]  
DUNLAP BI, PHYS REV B
[9]   SITE AND NATURE OF H BONDING ON TI (0001) [J].
FEIBELMAN, PJ ;
HAMANN, DR ;
HIMPSEL, FJ .
PHYSICAL REVIEW B, 1980, 22 (04) :1734-1739
[10]   ELECTRONIC-STRUCTURE OF A TI(0001) FILM [J].
FEIBELMAN, PJ ;
APPELBAUM, JA ;
HAMANN, DR .
PHYSICAL REVIEW B, 1979, 20 (04) :1433-1443