Papers › Ab initio dynamical vertex approximation

Ab initio dynamical vertex approximation

10 Oct 2016arXiv:1610.02998links table onlyarchive 2025-07-28

Anna Galler, Patrik Thunström, Patrik Gunacker, Jan M. Tomczak, Karsten Held

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Diagrammatic extensions of dynamical mean field theory (DMFT) such as the dynamical vertex approximation (DΓA) allow us to include non-local correlations beyond DMFT on all length scales and proved their worth for model calculations. Here, we develop and implement an AbinitioDΓA approach for electronic structure calculations of materials. Starting point is the two-particle irreducible vertex in the two particle-hole channels which is approximated by the bare non-local Coulomb interaction and all local vertex corrections. From this we calculate the full non-local vertex and the non-local self-energy through the Bethe-Salpeter equation. The AbinitioDΓA approach naturally generates all local DMFT correlations and all non-local GW contributions, but also further non-local correlations beyond: mixed terms of the former two and non-local spin fluctuations. We apply this new methodology to the prototypical correlated metal SrVO₃.

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