[Zurück]


Zeitschriftenartikel:

A. Galler, P. Thunström, P. Gunacker, J. Tomczak, K. Held:
"Ab initio dynamical vertex approximation";
Physical Review B, 95 (2017), 115107; S. 1 - 13.



Kurzfassung englisch:
Diagrammatic extensions of dynamical mean-field theory (DMFT) such as the dynamical vertex approximation
(D 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 A approach (AbinitioD 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 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.


"Offizielle" elektronische Version der Publikation (entsprechend ihrem Digital Object Identifier - DOI)
http://dx.doi.org/10.1103/PhysRevB.95.115107


Erstellt aus der Publikationsdatenbank der Technischen Universität Wien.