Many-body projector orbitals for electronic structure theory of strongly correlated electrons
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
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.
electronic structure, electron correlation, f-electron materials, self-energy, projection orbitals
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:kth:diva-90346DOI: 10.1002/qua.20669ISI: 000232232200008OAI: oai:DiVA.org:kth-90346DiVA: diva2:505034
QC 201203142012-02-222012-02-222012-03-14Bibliographically approved