Year: 2017
Type: article
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 .
Authors: J. M. Tomczak, P. Liu, A. Toschi, G. Kresse, K. Held
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,790
OpenAlex ID: W2602940234