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Calculation of the electron density distribution in silicon by the density-functional method. Comparison with X-ray results

โœ Scribed by Velders, G. J. M. ;Feil, D.

Book ID
114514554
Publisher
International Union of Crystallography
Year
1989
Tongue
English
Weight
686 KB
Volume
45
Category
Article
ISSN
0108-7681

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Using a basis set of atomic natural orbitals of valence triple-zeta plus double polarization quality, the core-electron binding energies (CEBEs) ofHF, H20, N2 and CO were computed by the deMon density-functional program with a combined functional of Becke's exchange (B88 ) with Perdew's correlation