Implementation of Exact Diagonalization in KKR\(+\)DMFT
We describe an implementation of the LDA\(+\)DMFT method in the spr-kkr code. The auxiliary impurity model that is at the heart of the dynamical mean-field theory is solved by iterative diagonalization (the Lanczos method). We illustrate that the implemented scheme accurately models the electronic structure of Mott insulators, exemplified here by NiO.
J.K. acknowledges financial support from the Czech Science Foundation under the grant number 15-05872J. We thank the DFG for financial support via FOR1346. J.M. was supported by the CEDAMNF project (CZ.02.1.01/0.0/0.0/15_003/0000358), co-funded by the ERDF as part of the OP RDE program of the Ministry of Education, Youth and Sports (Czech Republic).