Merging GW with DMFT and non-local correlations beyond

J. M. Tomczak1 , P. Liu2,3 , A. Toschi1 , G. Kresse2 , and K. Held1,a

1 Institute of Solid State Physics, TU Wien, 1040 Wien, Austria

2 University of Vienna, Faculty of Physics and Center for Computational Materials Science, Sensengasse 8/12, A-1090 Vienna, Austria

3 Shenyang National Laboratory for Materials Science, Institute of Metal Research, University of Chinese Academy of Sciences, Shenyang 110016, China


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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https://arxiv.org/pdf/1703.08446.pdf