Regensburg 2016 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 78: Correlated Electrons: Poster Session

TT 78.62: Poster

Donnerstag, 10. März 2016, 15:00–18:30, Poster D

Combining ab initio wavefunction methods with dynamical mean-field theory: A feasibility study with NiO — •Daniil Toloui-Mantadakis, Marc Hoeppner, Theodoros Tsatsoulis, Andreas Grueneis, and Philipp Hansmann — Max Planck Institute for Solid State Research, Stuttgart, Germany

In materials science, Density Functional Theory has been proved to be, so far, the most reliable and efficient tool for computational simulations of compounds. Effects of electronic correlations, however, conflict with the effective single particle picture of DFT. The first step beyond - by means of perturbation theory - emerges in various implementations of the so called GW method, but also here computations are questionable in non-perturbative regimes, e.g., close to the Mott-Hubbard metal to insulator transition. Only computationally costly non-perturbative methods like dynamical mean-field theory can help to provide answers on reduced Hilbert spaces of effective Hamiltonians. The widely used combination of DMFT with DFT methods is, however, always confronted with the conceptual difference between the two approaches and the so called double counting errors cannot be avoided. In our study we replace DFT with Hartree-Fock or Hartree-Fock+MP2 theory which does not pose this problem when connected with DMFT. Retaining non-local self energies on a static mean field level we perform a feasibility study of fully self consistent HF+MP2+DMFT for the example of NiO.