Merging GW with DMFT and non-local correlations beyond

Autor(en)

J. M. Tomczak, P. Liu, Alessandro Toschi, G. Kresse, K. Held

Abstrakt

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 (DI"A). 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 SrVO3.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Technische Universität Wien, University of the Chinese Academy of Sciences

Journal

European Physical Journal. Special Topics

Band

226

Seiten

2565-2590

Anzahl der Seiten

26

ISSN

1951-6355

DOI

https://doi.org/10.1140/epjst/e2017-70053-1

Publikationsdatum

07-2017

Peer-reviewed

Ja

ÖFOS 2012

103025 Quantenmechanik, 103036 Theoretische Physik, 103015 Kondensierte Materie, 103009 Festkörperphysik

Schlagwörter

ASJC Scopus Sachgebiete

Allgemeine Physik und Astronomie, Allgemeine Materialwissenschaften, Physical and Theoretical Chemistry

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/f6b89c0b-967e-4d76-a549-54c67cc51092