Ab initio dynamical vertex approximation

Article

关键词: MEAN-FIELD THEORY;    ELECTRONIC-STRUCTURE CALCULATIONS;    LOCALIZED WANNIER FUNCTIONS;    MONTE-CARLO DATA;    ANALYTIC CONTINUATION;    INFINITE DIMENSIONS;    CORRELATED SYSTEMS;    HUBBARD-MODEL;    TRANSITION;    OXIDES;   

DOI  :  10.1103/PhysRevB.95.115107

来源: SCIE

【 摘 要 】

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

【 授权许可】

Free