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Ab initio band-structure calculations for alkaline-earth oxides and sulfides

✍ Scribed by Pandey, Ravindra; Jaffe, J. E.; Kunz, A. Barry


Book ID
118156605
Publisher
The American Physical Society
Year
1991
Tongue
English
Weight
422 KB
Volume
43
Category
Article
ISSN
1098-0121

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Fourier space for accurate ab initio RHF
✍ I. Flamant; J. G. Fripiat; J. Delhalle πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 690 KB

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