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Fourier space for accurate ab initio RHF band structure calculations on chainlike systems

✍ Scribed by I. Flamant; J. G. Fripiat; J. Delhalle

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 690 KB
Volume: 60
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1996)60:7<1487::aid-qua30>3.0.co;2-z

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✦ Synopsis

Minimal basis-set (STO-3G) direct and Fourier space restricted Hartree-Fock (RHF) calculations on the infinite regular (metallic) and alternating chains of lithium molecules, (-Li2-)x, are reported to illustrate two advantages of the Fourier representation method: accurate calculation of all lattice summations and faithful reproduction of the genuine features of the RHF approach for metallic cases.

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