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Many-body projector orbitals for electronic structure theory of strongly correlated electrons
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology.
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology.
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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. (c) 2005 Wiley Periodicals, Inc.

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
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-46073DOI: 10.1002/qua.20669OAI: oai:DiVA.org:liu-46073DiVA: diva2:266969
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2017-12-13

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Eriksson, OliviaColarieti-Tosti, Massimiliano

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The Institute of TechnologyDepartment of Physics, Chemistry and Biology
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