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Numerical study of the exchange effects in the valence and core energy bands of the metallic lithium chain

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

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
209 KB
Volume
63
Category
Article
ISSN
0020-7608

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✦ Synopsis

Minimal basis-set STO-3G calculations on the infinite metallic chain of Ž . lithium atoms, -Li-, performed within the Fourier space-restricted Hartree᎐Fock x Ž

. approach FS-RHF , are reported to illustrate that the Fourier representation method, in which all lattice summations are accurately carried out to infinity, is able to reproduce the genuine features of the RHF approach for the metallic cases, i.e., the vanishing of the density of states at the Fermi energy.

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