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 SrVO3.
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Tomczak, J.M., Liu, P., Toschi, A. et al. Merging GW with DMFT and non-local correlations beyond. Eur. Phys. J. Spec. Top. 226, 2565–2590 (2017). https://doi.org/10.1140/epjst/e2017-70053-1
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DOI: https://doi.org/10.1140/epjst/e2017-70053-1