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Many-body projector orbitals for electronic structure theory of strongly correlated electrons
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Theoretical Magnetism. Theoretical Magnetism.
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Theoretical Magnetism. Theoretical Magnetism.
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2005 (English)In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, ISSN 0020-7608, Vol. 105, no 2, 160- 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- p.
Keyword [en]
DENSITY-FUNCTIONAL THEORY, SYSTEMS, SPIN, APPROXIMATION, PARAMETERS, MAGNETISM, SOLIDS, METALS, STATES, CERIUM
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-77239DOI: doi:10.1002/qua.20669OAI: oai:DiVA.org:uu-77239DiVA: diva2:105151
Available from: 2006-03-13 Created: 2006-03-13 Last updated: 2011-01-11

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Publisher's full texthttp://www3.interscience.wiley.com/cgi-bin/fulltext/110514365/HTMLSTART

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Eriksson, Olle

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