Towards ab initio Calculations with the Dynamical Vertex Approximation

Anna Galler, Josef Kaufmann, Patrik Gunacker, Matthias Pickem, Patrik Thunström, Jan M. Tomczak, Karsten Held

Research output: Contribution to journalArticlepeer-review

Abstract

While key effects of the many-body problem — such as Kondo and Mott physics — can be understood in terms of on-site correlations, non-local fluctuations of charge, spin, and pairing amplitudes are at the heart of the most fascinating and unresolved phenomena in condensed matter physics. Here, we review recent progress in diagrammatic extensions to dynamical mean-field theory for ab initio materials calculations. We first recapitulate the quantum field theoretical background behind the two-particle vertex. Next we discuss latest algorithmic advances in quantum Monte Carlo simulations for calculating such two-particle quantities using worm sampling and vertex asymptotics, before giving an introduction to the ab initio dynamical vertex approximation (AbinitioDΓA). Finally, we highlight the potential of AbinitioDΓA by detailing results for the prototypical correlated metal SrVO3
Original languageEnglish
Article number041004
JournalJournal of the Physical Society of Japan
Volume87
Issue number4
DOIs
Publication statusPublished - 2018
Externally publishedYes

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