FOURIER REPRESENTATION METHOD FOR ACCURATE EVALUATION OF THE COULOMB AND EXCHANGE LATTICE SUMS IN EXTENDED CHAINS

被引：28

作者：

DELHALLE, J

CIZEK, J

FLAMANT, I

CALAIS, JL

FRIPIAT, JG

机构：

[1] FAC UNIV NOTRE DAME PAIX,CHIM THEOR APPL LAB,B-5000 NAMUR,BELGIUM

[2] UNIV UPPSALA,QUANTUM CHEM GRP,S-75120 UPPSALA,SWEDEN

来源：

JOURNAL OF CHEMICAL PHYSICS | 1994年 / 101卷 / 12期

关键词：

D O I：

10.1063/1.467884

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

By considering chains of hydrogen and helium atoms with one Gaussian function centered on each atomic sites, i.e., the simplest possible metallic and insulating model systems retaining all the characteristics of the restricted Hartree-Fock-Roothaan method for extended chains, a scheme is proposed to carry out accurately and efficiently both Coulomb and exchange lattice sums which occur in a Gaussian basis set environment. © 1994 American Institute of Physics.

引用

页码：10717 / 10729

页数：13

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[2]

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[3]

BREZIN E, 1979, J PHYS LETT-PARIS, V40, pL511, DOI 10.1051/jphyslet:019790040019051100

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