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TT: Tiefe Temperaturen

TT 28: FV-internes Symposium ”Theoretical Modeling of Materials with Correlated Electrons”

TT 28.4: Invited Talk

Thursday, March 11, 2004, 15:15–15:40, H20

Wannier functions formalism and DMFT — •V. I. Anisimov — Institute of Metal Physics, Russian Academy of Science - Ural Division, 620219 Ekaterinburg, GSP-170, Russia

The Hubbard model is expressed in a site-centered, atomic-like orbital basis set which is usually not explicitly defined. We propose a method for calculating the explicit form of the Wannier functions and also a procedure of projecting the full-orbital Hamiltonian on the Wannier function subspace defined for the partially filled bands of interest. The few (Wannier) orbital Hamiltonian calculated in this way is used for DMFT(QMC) calculations. The self-energy operator defined in Wannier function basis obtained in such calculations is converted back into the full-orbital Hilbert space and is used for the calculation of the total and partial densities of states of real materials. Results obtained by this method for SrVO₃ and V₂O₃ are reported.