Density Functional Application to Strongly Correlated Electron Systems

Details Density Functional Application to Strongly Correlated Electron Systems Density Functional Application to Strongly Correlated Electron Systems

2003-01-29

arxiv.org/abs/cond-mat/0301558v1

Physics

Condensed Matter

Strongly Correlated Electrons

invited paper in Journal of Solid State Chemistry

Scientific paper

10.1016/S0022-4596(03)00274-3

The LSDA+U approach to density functional theory is carefully reanalyzed. Its possible link to single-particle Green's function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site interaction matrix elements linking them to the values of U and J is presented. All necessary expressions for an implementation of LSDA+U into a non-orthogonal basis solver for the Kohn-Sham equations are given, and implementation into the FPLO solver is made. Results of application to several planar cuprate structures are reported in detail and conclusions on the interpretation of the physics of the electronic structure of the cuprates are drawn.

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