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Linden, Nils-Oliver; Zingl, Manuel; Hubig, Claudius; Parcollet, Olivier and Schollwoeck, Ulrich (2020): Imaginary-time matrix product state impurity solver in a real material calculation: Spin-orbit coupling in Sr2RuO4. In: Physical Review B, Vol. 101, No. 4, 041101

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Using an imaginary-time matrix-product state (MPS) based quantum impurity solver we perform a realistic dynamical mean-field theory (DMFT) calculation combined with density functional theory (DFT) for Sr2RuO4. We take the full Hubbard-Kanamori interactions and spin-orbit coupling (SOC) into account. The MPS impurity solver works at essentially zero temperature in the presence of SOC, a regime of parameters currently inaccessible to continuous-time quantum Monte Carlo methods, due to a severe sign problem. We show that earlier results obtained at high temperature, namely, that the diagonal self-energies are nearly unaffected by SOC and that interactions lead to an effective enhancement of the SOC, hold even at low temperature. We observe that realism makes the numerical solution of the impurity model with MPS much more demanding in comparison to earlier works on Bethe lattice models, requiring several algorithmic improvements.

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