Regensburg 2019 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 2: Correlated Electrons: Electronic Structure Calculations and Other Theoretical Topics
TT 2.3: Vortrag
Montag, 1. April 2019, 10:00–10:15, H7
Efficient LDA+DMFT response functions for correlated systems — •Julian Mußhoff1,2 and Eva Pavarini1,3 — 1Forschungszentrum Juelich GmbH, Institute for Advanced Simulation, Juelich, Germany — 2RWTH Aachen University, Aachen, Germany — 3JARA-HPC, RWTH Aachen University, Aachen, Germany
Linear-response functions are essential for comparing theory to experiments, and yet for strongly correlated systems their calculation is very challenging. The state-of-the-art technique to calculate susceptibilities for real materials is based on the dynamical mean-field (DMFT) approach and the local-vertex approximation and its extensions. The bottleneck of this method is the calculation of 3-frequencies local susceptibilities. For this we employ an efficient scheme based on the massively-parallel general implementation of the continuous-time quantum Monte Carlo impurity solver of Ref. [1]. We explore different possible polynomial bases. To calculate lattice susceptibilities, we solve the multi-orbital and multi-site Bethe-Salpeter equation. We present results for representative orbitally ordered systems [2].
A. Flesch, E. Gorelov, E. Koch, E. Pavarini, Phys. Rev. B 87, (2013) 195141
J. Musshoff and E. Pavarini, in preparation