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Accurate Calculation of the Low-Energy Electron-Diffraction Spectra of Al by the Layer—Korringa-Kohn-Rostoker Method

✍ Scribed by Jepsen, D. W.; Marcus, P. M.; Jona, F.


Book ID
125885807
Publisher
The American Physical Society
Year
1971
Tongue
English
Weight
594 KB
Volume
26
Category
Article
ISSN
0031-9007

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Accurate calculation of core-electron bi
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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