Density Functional Application to Strongly Correlated Electron Systems

Abstract

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.

invited paper in Journal of Solid State Chemistry

References in corpus (4)

• Angle-resolved photoemission spectroscopy of the cuprate superconductors
• Implementation of the LDA+U method using the full potential linearized augmented plane wave basis
• Angle-resolved photoemission in high Tc cuprates from theoretical viewpoints
• Analysis of the valence band photoemission spectrum of Sr${}_2$CuO${}_2$Cl${}_2$ along the high-symmetry directions

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