Merging GW with DMFT and non-local correlations beyond

JM Tomczak, P Liu, A Toschi, G Kresse… - The European Physical …, 2017 - Springer
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 …

Towards ab initio calculations with the dynamical vertex approximation

A Galler, J Kaufmann, P Gunacker… - Journal of the Physical …, 2018 - journals.jps.jp
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 …

Multitier self-consistent

F Nilsson, L Boehnke, P Werner, F Aryasetiawan - Physical Review Materials, 2017 - APS
We discuss a parameter-free and computationally efficient ab initio simulation approach for
moderately and strongly correlated materials, the multitier self-consistent GW+ EDMFT …

[HTML][HTML] The electronic structure of ε-Ga2O3

M Mulazzi, F Reichmann, A Becker, WM Klesse… - APL Materials, 2019 - pubs.aip.org
The electronic structure of ε-Ga 2 O 3 thin films has been investigated by ab initio
calculations and photoemission spectroscopy with UV, soft, and hard X-rays to probe the …

Ab initio dynamical vertex approximation

A Galler, P Thunström, P Gunacker, JM Tomczak… - Physical Review B, 2017 - APS
Diagrammatic extensions of dynamical mean-field theory (DMFT) such as the dynamical
vertex approximation (D Γ A) allow us to include nonlocal correlations beyond DMFT on all …

Formation of Hubbard-like bands as a fingerprint of strong electron-electron interactions in FeSe

MD Watson, S Backes, AA Haghighirad, M Hoesch… - Physical Review B, 2017 - APS
We use angle-resolved photoemission spectroscopy (ARPES) to explore the electronic
structure of single crystals of FeSe over a wide range of binding energies and study the …

High Carrier Mobility, Electrical Conductivity, and Optical Transmittance in Epitaxial SrVO3 Thin Films

M Mirjolet, F Sánchez… - Advanced Functional …, 2019 - Wiley Online Library
The urgent need for more performant transparent conducting electrodes is stimulating
intensive research on oxide thin films based on early transition metals (eg, V, Nb, Mo, etc.) …

Internal consistency of multi-tier GW+EDMFT

R Mushkaev, F Petocchi, V Christiansson… - npj Computational …, 2024 - nature.com
The multi-tier GW+ EDMFT scheme is an ab-initio method for calculating the electronic
structure of correlated materials. While the approach is free from ad-hoc parameters, it …

Self-consistent ladder dynamical vertex approximation

J Kaufmann, C Eckhardt, M Pickem, M Kitatani… - Physical Review B, 2021 - APS
We present and implement a self-consistent D Γ A approach for multiorbital models and ab
initio materials calculations. It is applied to the one-band Hubbard model at various …

Formation and Etching of the Insulating Sr‐Rich V5+ Phase at the Metallic SrVO3 Surface Revealed by Operando XAS Spectroscopy Characterizations

V Polewczyk, M Mezhoud, M Rath… - Advanced Functional …, 2023 - Wiley Online Library
In the search of low cost and more efficient electronic devices, here the properties of SrVO3
transparent conductor oxide (TCO) thin film are investigated, both visible‐range optically …