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Many-body projector orbitals for electronic structure theory of strongly correlated electrons
Department of Physics and Measurement Technology, Linkping University.
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2005 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 105, no 2, 160-165 p.Article in journal (Refereed) Published
Abstract [en]

We describe a technique to evaluate projector functions to be used, e.g., in self-interaction corrected versions of the Kohn-Sham equation (or in the LSDA+U method). The projector functions reproduce by construction the expectation values of spin and orbital moments (or any other property one is interested in) for the atomic many-body state. We therefore refer to these projector functions as many-body projector orbitals (MBPO). We describe how, once these projector states have been calculated, one can use them in any electronic structure method for a solid or molecule, to calculate ground-state properties of materials with strongly correlated states.

Place, publisher, year, edition, pages
2005. Vol. 105, no 2, 160-165 p.
Keyword [en]
electronic structure, electron correlation, f-electron materials, self-energy, projection orbitals
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-90346DOI: 10.1002/qua.20669ISI: 000232232200008OAI: oai:DiVA.org:kth-90346DiVA: diva2:505034
Note
QC 20120314Available from: 2012-02-22 Created: 2012-02-22 Last updated: 2017-12-07Bibliographically approved

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Colarieti-Tosti, Massimiliano
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