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Aluminum SCOPW energy band dependence upon the local exchange approximation
Author(s) -
Scofield D. F.
Publication year - 2009
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/qua.560050856
Subject(s) - work (physics) , aluminium , plane wave , energy (signal processing) , atomic physics , plane (geometry) , chemistry , molecular physics , physics , materials science , condensed matter physics , thermodynamics , quantum mechanics , mathematics , geometry , organic chemistry
The dependence of the energy bands of aluminum upon the parameter α in the Slater exchange is shown using the self‐consistent orthogonalized plane wave ( SCOPW ) method. Two fully self‐consistent calculations at different α's were performed. These calculations indicate that an a less than 1 should be chosen to obtain agreement with previous work.
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