Multiple scattering theory for spectroscopies

0501089 - FZÚ 2019 RIV CH eng M - Část monografie knihy
Minár, J. - Di Marco, I. - Kolorenč, Jindřich
Implementation of exact diagonalization in KKR+DMFT.
Multiple scattering theory for spectroscopies. Cham: Springer International Edition, 2018 - (Sébilleau, D.; Hatada, K.; Ebert, H.), s. 369-374. Springer Proceedings in Physics, 204. ISBN 978-3-319-73810-9
Grant CEP: GA ČR GC15-05872J
Institucionální podpora: RVO:68378271
Klíčová slova: electronic-structure theory * strongly correlated electrons * Mott insulator
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)

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.
Trvalý link: http://hdl.handle.net/11104/0293091