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Numerical study of the exchange effects in the valence and core energy bands of the metallic lithium chain
Author(s) -
Flamant I.,
Delhalle J.,
Fripiat J. G.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)63:3<709::aid-qua12>3.0.co;2-#
Subject(s) - valence (chemistry) , lithium metal , metal , lithium (medication) , core (optical fiber) , atomic physics , chain (unit) , materials science , molecular physics , chemical physics , computational chemistry , chemistry , physics , quantum mechanics , metallurgy , psychiatry , electrode , psychology , electrolyte , composite material
Minimal basis‐set STO‐3G calculations on the infinite metallic chain of lithium atoms, (SINGLE BOND Li SINGLE BOND) x , performed within the Fourier space‐restricted Hartree‐Fock 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. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 709–718, 1997