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A theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solids

✍ Scribed by Philippe Durand; Jean-Claude Barthelat

Book ID
105016786
Publisher
Springer
Year
1975
Tongue
English
Weight
950 KB
Volume
38
Category
Article
ISSN
1432-2234

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An approach for a space-separated calculation of the wave function in the valence and core regions of a molecule is proposed. As the first step, the calculation of the orbitals (or two-component spinors in the relativistic case) in the valence region by the effective core potential (ECP) method is p