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Theory of strongly correlated electron systems: II. Including correlation effects into electronic structure calculations
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.
2005 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 102, no 6, 1046-1055 p.Article in journal (Refereed) Published
Abstract [en]

We have previously shown that a division of the f-shell into two subsystems gives a better understanding of the cohesive properties as well the general behavior of lanthanide systems. In this article, we present numerical computations, using the suggested method. We show that the picture is consistent with most experimental data, e.g., the equilibrium volume and electronic structure in general. Compared with standard energy band calculations and calculations based on the self-interaction correction and LIDA + U, the f-(non-f)-mixing interaction is decreased by spectral weights of the many-body states of the f-ion.

Place, publisher, year, edition, pages
2005. Vol. 102, no 6, 1046-1055 p.
Keyword [en]
density functional theory, strongly correlated electrons, lanthanides, band structure calculations, ground-state properties
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-37817DOI: 10.1002/qua.20211ISI: 000228373500002Scopus ID: 2-s2.0-17744379630OAI: oai:DiVA.org:kth-37817DiVA: diva2:435269
Note
QC 20110817Available from: 2011-08-17 Created: 2011-08-17 Last updated: 2017-12-08Bibliographically approved

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