In the second funding period, we plan to further improve the interface between density functional theory (DFT) and dynamical mean field theory (DMFT) which accounts for a major part of the electronic correlations, i.e. the local ones. We will also continue the study of non-local correlations beyond DMFT and extend our project into a new direction: non-equilibrium. Here are these three aspects in more detail:
(i) DFT+DMFT interface: We plan a substantial extension of the wien2wannier package including a DFT+DMFT self-consistency for the (hermitianized) self-energy a la Schilfgaarde and Kotani, and woptics, a package for calculating the optical spectroscopy and other transport properties (collaborations: P02, P07).
(ii) Non-local fluctuations: the focus is on magnetic fluctuations in layered bulk 4d and 5d materials such as ruthenates and iridates. The latter are structurally similar to cuprates, but with important multiorbital effects; and we will analyze whether magnetic fluctuations can lead to similar pseudogap physics. We will also study the interplay between spin-orbit coupling and electronic correlations (collaborations: P04, P16).
(iii) Non-equilibrium: We are interested in transport beyond linear response theory across correlated interfaces and heterostructures. We will adopt a newly developed non-equilibrium DMFT scheme, and parameters will be extracted from ab-initio calculations. Among other aspects, we are interested in transition metal oxide solar cells (collaborations: P04, P15).
| Held, Karsten Principal Investigator, P03 | Vienna University of Technology Institute of Solid State Physics |
| Arrigoni, Enrico National Research Partner, P03 | Graz University of Technology Institute of Theoretical |
| Aichhorn, Markus National Research Partner, P03 | Graz University of Technology Institute of Theoretical |
 | Battiato, Marco Participating Researcher, P03 | Vienna University of Technology Institute of Solid State Physics |
 | Tomczak, Jan Participating Researcher, P03 | Vienna University of Technology Institute of Solid State Physics |
 | Janson, Oleg Participating Researcher, P03 | Vienna University of Technology Institute of Solid State Physics |
 | Titvinidze, Irakli Participating Researcher, P03 | Graz University of Technology Institute of Theoretical |
 | Dorda, Antonius Participating Researcher, P03 | Graz University of Technology Institute of Theoretical |
 | Nuss, Martin Participating Researcher, P03 | Graz University of Technology Institute of Theoretical |
