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
[21]  
LADIK J, 1984, QUANTUM THEORY POL C, V123
[22]   ONE-ELECTRON AND 2-ELECTRON INTEGRALS OVER CARTESIAN GAUSSIAN FUNCTIONS [J].
MCMURCHIE, LE ;
DAVIDSON, ER .
JOURNAL OF COMPUTATIONAL PHYSICS, 1978, 26 (02) :218-231
[23]  
MCWEENY R, 1953, ACTA CRYSTALLOGR, V16, P631
[24]   EXACT-EXCHANGE ASYMPTOTICS IN POLYMER HARTREE-FOCK CALCULATIONS [J].
MONKHORST, HJ ;
KERTESZ, M .
PHYSICAL REVIEW B, 1981, 24 (06) :3015-3024
[25]   A SELF-CONSISTENT CALCULATION OF THE GRAPHITE PI-BAND [J].
PEACOCK, TE ;
MCWEENY, R .
PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1959, 74 (478) :385-394
[26]   ON THE BEHAVIOR OF EXCHANGE IN RESTRICTED HARTREE-FOCK-ROOTHAAN CALCULATIONS FOR PERIODIC POLYMERS [J].
PIELA, L ;
ANDRE, JM ;
FRIPIAT, JG ;
DELHALLE, J .
CHEMICAL PHYSICS LETTERS, 1981, 77 (01) :143-150
[27]   SMALL GAUSSIAN EXPANSIONS OF SLATER-TYPE ORBITALS [J].
STEWART, RF .
JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (01) :431-&
[28]   A PRIORI ELECTRONIC-STRUCTURE CALCULATIONS ON HIGHLY CONDUCTING POLYMERS .1. HARTREE-FOCK STUDIES ON CIS-POLYACETYLENES AND TRANS-POLYACETYLENES (POLYENES) [J].
SUHAI, S .
JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (08) :3843-3853
[29]  
SURJAN PR, 1983, PHYS REV B, V27, P7853
[30]   A MILLER ALGORITHM FOR AN INCOMPLETE BESSEL-FUNCTION [J].
TERRAS, R .
JOURNAL OF COMPUTATIONAL PHYSICS, 1981, 39 (01) :233-240