Dresden 2017 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 5: Correlated Electrons: (General) Theory 1

TT 5.12: Vortrag

Montag, 20. März 2017, 12:30–12:45, HSZ 304

Charge self-consistent LDA+DMFT scheme with energy-dependent orbitals — •Andreas Östlin¹, Levente Vitos^2,3,4, and Liviu Chioncel^5,1 — ¹Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, D-86135 Augsburg, Germany — ²Department of Materials Science and Engineering, Applied Materials Physics, KTH Royal Institute of Technology, SE-10044 Stockholm, Sweden — ³Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Box 516, SE-75120 Uppsala, Sweden — ⁴Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest, Hungary — ⁵Augsburg Center for Innovative Technologies, University of Augsburg, D-86135 Augsburg, Germany

We propose a new charge self-consistent scheme for the combined density functional and dynamical mean field theory (LDA+DMFT), suitable for energy-dependent orbitals. In the present implementation the many-body effects are incorporated into the Kohn-Sham iterative scheme without the need for the numerically ill-posed analytic continuation of the Green's function and the self-energy. This is achieved by formulating the Kohn-Sham problem directly on the Matsubara axis. We show results from an implementation in the exact muffin-tin orbitals (EMTO) method.