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The Pseudopotential Approximation in Electronic Structure Theory
Author(s) -
Schwerdtfeger Peter
Publication year - 2011
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201100387
Subject(s) - pseudopotential , electronic structure , valence (chemistry) , physics , quantum mechanics , density functional theory , spectral line , chemistry , atomic physics
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.