2003/01/29 by H. Eschrig, K. Koepernik, I. Chaplygin · 162 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Basis (linear algebra) #Coulomb #Cuprate #Density functional theory #Density matrix #Electronic structure #Interpretation (philosophy) #Physics of Superconductivity and Magnetism #Simple (philosophy) #Solver #cond-mat.str-el #cond-mat.supr-con
paper · pdf · doi:10.1016/s0022-4596(03)00274-3
published in Journal of Solid State Chemistry 176(2), 482-495 (Elsevier BV) · invited paper in Journal of Solid State Chemistry
arxiv created 2003/01/29 · openalex publication_date 2003/10/15 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.