In the second funding period we plan to improve and extend the quantum impurity solvers developed in the first period to larger multi-orbital models, to finite temperatures, and to the non-equilibrium case, and apply them to DMFT calculations, together with subprojects P03, P15, P16. We will use the capability for real time evolution to study transport phenomena.
(i) Simulation of multi-band impurity models. We will apply this multi-band impurity solver to the simulation of transition metal oxides and study, e.g. the interplay of electronic correlations and spin-orbit coupling. (P03, P15, P16).
(ii) Development of generalized impurity solvers. We will extend the applicability of the impurity solvers to finite temperatures, with density matrix renormalization group (DMRG) techniques and with a new Lagrangian approach, and calculate finite temperature spectral functions. We will include spatial correlations by incorporating a higher dimensional generalization of DMRG into the impurity solver (P03, P15).
(iii) Non-equilibrium and transport. We will use the capabilities for real time evolution to study transport across heterostructures, the thermoelectric effect, scattering and embedded clusters (P05). We will generalize our impurity solver to the auxiliary master equation approach for non-equilibrium DMFT adopted by P03, and apply it to low dimensional real time evolution, as well as to the exciting physics of the photovoltaic effect in oxide heterostructures and the corresponding recently proposed solar cells. (P03, P15, P16).
 | Verstraete, Frank Principal Investigator, P04 | University of Vienna Quantum Optics, Quantum Nanophysics |
| Evertz, Hans Gerd National Research Partner, P04 | Graz University of Technology Institute of Theoretical & Computational Physics |
| Murg, Valentin Participating Researcher, P04 | University of Vienna Quantum Optics, Quantum Nanophysics
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| Zauner, Valentin Participating Researcher, P04 | University of Vienna Quantum Optics, Quantum Nanophysics |
| Bauernfeind, Daniel Participating Researcher, P04 | Graz University of Technology Institute of Theoretical & Computational Physics |
 | Whitfield, James Participating Researcher, P04 | University of Vienna Quantum Optics, Quantum Nanophysics |
