Density Functional Application to Strongly Correlated Electron Systems
强关联电子
2009-11-10 v1 超导电性
摘要
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.
引用
@article{arxiv.cond-mat/0301558,
title = {Density Functional Application to Strongly Correlated Electron Systems},
author = {H. Eschrig and K. Koepernik and I. Chaplygin},
journal= {arXiv preprint arXiv:cond-mat/0301558},
year = {2009}
}
备注
invited paper in Journal of Solid State Chemistry