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P03 Dynamical mean field theory and beyond

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
    & Computational Physics

Personal Website

Aichhorn, Markus

National Research Partner, P03

Graz University of Technology

Institute of Theoretical
    & Computational Physics

Personal Website

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
    & Computational Physics

Personal Website

Dorda, Antonius

Participating Researcher, P03

Graz University of Technology

Institute of Theoretical
    & Computational Physics

Nuss, Martin

Participating Researcher, P03

 

Graz University of Technology

Institute of Theoretical
    & Computational Physics

Personal Website

 

 

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Lastupdate: 07.06.2016 - 12:37