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Relativistic density functional approach to open shells
Author(s) -
Eschrig H.,
Servedio V. D. P.
Publication year - 1999
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19990115)20:1<23::aid-jcc5>3.0.co;2-n
Subject(s) - density functional theory , physics , theoretical physics , computer science , statistical physics , quantum mechanics
A full application of relativistic spin‐density functional theory in noncollinear treatment of the exchange and correlation field is given to open‐shell atoms and ions of the carbon group. It is shown that the influence of noncollinearity is small as compared with self‐interaction corrections. Unfortunately, the defect of the local spin‐density approximation not to yield a source‐free exchange and correlation field increases in noncollinear treatment. © 1999 John Wiley & Sons, Inc. J Comput Chem 20: 23–30, 1999