FOURIER-REPRESENTATION METHOD FOR ELECTRONIC-STRUCTURE OF CHAINLIKE SYSTEMS - RESTRICTED HARTREE-FOCK EQUATIONS AND APPLICATIONS TO THE (H)X CHAIN IN A BASIS OF GAUSSIAN FUNCTIONS

被引:35
作者
DELHALLE, J [1 ]
HARRIS, FE [1 ]
机构
[1] UNIV UTAH,DEPT PHYS,SALT LAKE CITY,UT 84112
来源
PHYSICAL REVIEW B | 1985年 / 31卷 / 10期
关键词
D O I
10.1103/PhysRevB.31.6755
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
引用
收藏
页码:6755 / 6765
页数:11
相关论文
共 35 条
[1]  
Abramowitz M., 1968, HDB MATH FUNCTIONS
[2]  
ANDRE JM, 1967, INT J QUANTUM CHEM, V1, P427
[3]  
ANDRE JM, 1980, INT J QUANTUM CHEM, V14, P419
[4]   DIFFERENT ORBITALS FOR DIFFERENT SPINS IN AN INFINITE CHAIN OF HYDROGEN ATOMS [J].
BERGGEN, KF ;
MARTINO, F .
PHYSICAL REVIEW, 1969, 184 (02) :484-&
[5]   SYMMETRY-ADAPTED LINEAR COMBINATION OF ATOMIC ORBITALS BASES AND BAND-STRUCTURE COMPUTATION FOR QUASI-ONE-DIMENSIONAL SOLIDS [J].
BOZOVIC, I ;
DELHALLE, J .
PHYSICAL REVIEW B, 1984, 29 (08) :4733-4746
[6]  
CALAIS JL, 1965, ARK FYS, V29, P511
[7]  
Davis P. J., 1967, NUMERICAL INTEGRATIO
[8]   FOURIER REPRESENTATION METHOD FOR ELECTRONIC-STRUCTURES OF LINEAR-POLYMERS .2. LINEAR-CHAIN OF HYDROGEN-ATOMS [J].
DELHALLE, J ;
HARRIS, FE .
THEORETICA CHIMICA ACTA, 1978, 48 (02) :127-141
[9]   CONVERGENCE OF LCAO DENSITY-MATRICES IN HARTREE-FOCK CALCULATIONS ON EXTENDED MODEL CHAINS [J].
DELHALLE, J .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1984, 26 (05) :717-723
[10]  
DELHALLE J, 1984, J MOL STRUCT THEOCHE, V107, P181