Abstract
The problem of including the many-electron interactions into a pseudopotential theory of aluminium is re-considered. It is shown that due to the valence-core exchange and correlation, the pseudopotential is necessarily non-linear in the valence-electron charge density. We propose a simple way to account for this non-linear effect. This improved valence-core exchange potential allows to give a unified theory of static, dynamic, and electronic properties of aluminium.
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Work sponsored by the Fonds zur Förderung der wissenschaftlichen Forschung in Österreich under project no. 2029.
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Hafner, J. Unified theory of static, dynamic, and electronic properties of aluminium. Z Physik B 22, 351–357 (1975). https://doi.org/10.1007/PL00020755
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DOI: https://doi.org/10.1007/PL00020755