Merging GW with DMFT and non-local correlations beyond

Author(s)
J. M. Tomczak, P. Liu, Alessandro Toschi, G. Kresse, K. Held
Abstract

We review recent developments in electronic structure calculations that go beyond state-of-the-art methods such as density functional theory (DFT) and dynamical mean field theory (DMFT). Specifically, we discuss the following methods: GW as implemented in the Vienna ab initio simulation package (VASP) with the self energy on the imaginary frequency axis, GW+DMFT, and ab initio dynamical vertex approximation (DΓA). The latter includes the physics of GW, DMFT and non-local correlations beyond, and allows for calculating (quantum) critical exponents. We present results obtained by the three methods with a focus on the benchmark material SrVO

3.

Organisation(s)
Computational Materials Physics
External organisation(s)
Technische Universität Wien, University of the Chinese Academy of Sciences
Journal
European Physical Journal. Special Topics
Volume
226
Pages
2565-2590
No. of pages
26
ISSN
1951-6355
DOI
https://doi.org/10.1140/epjst/e2017-70053-1
Publication date
07-2017
Peer reviewed
Yes
Austrian Fields of Science 2012
103025 Quantum mechanics, 103036 Theoretical physics, 103015 Condensed matter, 103009 Solid state physics
Keywords
ASJC Scopus subject areas
Physics and Astronomy(all), Materials Science(all), Physical and Theoretical Chemistry
Portal url
https://ucris.univie.ac.at/portal/en/publications/merging-gw-with-dmft-and-nonlocal-correlations-beyond(f6b89c0b-967e-4d76-a549-54c67cc51092).html