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O: Fachverband Oberflächenphysik
O 82: Poster Focus Session: Frontiers of Electronic-Structure Theory - Correlated Electron Materials
O 82.9: Poster
Mittwoch, 14. März 2018, 18:15–20:30, Poster A
Self-energy self-consistency within density functional theory + dynamical mean field theory — •Sumanta Bhandary1 and Karsten Held2 — 1Centre de Physique Thèorique, Ecole Polytechnique, 91128 Palaiseau, France — 2Institute of Solid State Physics, TU Wien, 1040 Wien, Austria
We study the effects of self-energy self-consistency within a framework combining density functional theory (DFT; Wien2k) and dynamical mean field theory (DMFT; w2dynamics) in a basis of maximally localized Wannier orbitals. In addition to the charge density correction in DFT+DMFT charge self-consistency [1], in this scheme, we re-write the DFT exchange correlation potential in a form of a local self-energy, obtained in DMFT. The method is applied to transition metal oxides, involving a so called d+p calculations. The overestimated d−p hybridization in DFT is greatly improved, correcting the relative energy positions of the d and the p orbitals. Importantly, in this methodology, the explicit form of the exchange correlation potential is known and hence the ambiguity of the troublesome ‘double-counting’ term in regular DFT+DMFT formalism is avoided.
[1] S. Bhandary, E. Assmann, M. Aichhorn, and K. Held, Phys. Rev. B 94, 155131 (2016).