FOURIER SPACE FOR ACCURATE AB-INITIO RHF BAND-STRUCTURE CALCULATIONS ON CHAIN-LIKE SYSTEMS

Authors
FLAMANT I FRIPIAT JG DELHALLE J
Citation
I. Flamant et al., FOURIER SPACE FOR ACCURATE AB-INITIO RHF BAND-STRUCTURE CALCULATIONS ON CHAIN-LIKE SYSTEMS, International journal of quantum chemistry, 60(7), 1996, pp. 275-285
Citations number
20
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
60
Issue
7
Year of publication
1996
Pages
275 - 285
Database
ISI
SICI code
0020-7608(1996)60:7<275:FSFAAR>2.0.ZU;2-I
Abstract
Minimal basis-set (STO-3G) direct and Fourier space restricted Hartree -Fock (RHF) calculations on the infinite regular (metallic) and altern ating chains of lithium molecules, (-Li-2-)(x), are reported to illust rate two advantages of the Fourier representation method: accurate cal culation of all lattice summations and faithful reproduction of the ge nuine features of the RHF approach for metallic cases. (C) 1996 John W iley & Sons, Inc.