Many-body projector orbitals for electronic structure theory of strongly correlated electrons
2005 (English)In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, ISSN 0020-7608, Vol. 105, no 2, 160- 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- p.
DENSITY-FUNCTIONAL THEORY, SYSTEMS, SPIN, APPROXIMATION, PARAMETERS, MAGNETISM, SOLIDS, METALS, STATES, CERIUM
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:uu:diva-77239DOI: doi:10.1002/qua.20669OAI: oai:DiVA.org:uu-77239DiVA: diva2:105151