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The Pseudopotential Approximation in Electronic Structure Theory

✍ Scribed by Prof. Dr. Peter Schwerdtfeger

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
588 KB
Volume
12
Category
Article
ISSN
1439-4235

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✦ Synopsis

Abstract

A short review is presented on one of the most successful theories for electronic structure calculations, the pseudopotential approximation, originally introduced by Hans G. A. Hellmann in 1934. Recent developments in relativistic quantum theory allow for the accurate adjustment of pseudopotential parameters to valence spectra, producing results for properties of atoms, molecules, and the solid‐state in excellent agreement with more accurate all‐electron results if a small‐core definition is used. Thus the relativistic pseudopotential approximation is now the most widely applied method for systems containing heavy elements.

πŸ“œ SIMILAR VOLUMES

Pseudopotential calculations for the ele
Pseudopotential calculations for the electronic structure of Cd1βˆ’xMnxTe
✍ B BelgoumΓ¨ne; S Kouidri; M Driss Khodja πŸ“‚ Article πŸ“… 1999 πŸ› Elsevier Science 🌐 English βš– 132 KB

Electronic structure calculations of zinc-blende Cd Mn Te alloys have been performed by using the empirical 1yx x pseudopotential method. The initial form factors of the relating end-point compounds have been deduced from experimental and theoretical data available in the literature. As the Mn conce