Dynamical Screening Effects in Correlated Electron Materials -- A Progress Report on Combined Many-Body Perturbation and Dynamical Mean Field Theory: "GW+DMFT"

Abstract

We give a summary of recent progress in the field of electronic structure calculations for materials with strong electronic Coulomb correlations. The discussion focuses on developments beyond the by now well established combination of density functional and dynamical mean field theory dubbed "LDA+DMFT". It is organized around the description of dynamical screening effects in the solid. Indeed, screening in the solid gives rise to dynamical local Coulomb interactions U(w) (Aryasetiawan et al 2004 Phys. Rev. B 70 195104), and this frequency-dependence leads to effects that cannot be neglected in a truly first principles description. We review the recently introduced extension of LDA+DMFT to dynamical local Coulomb interactions "LDA+U(w)+DMFT" (Casula et al. Phys. Rev. B 85 035115 (2012), Werner et al. Nature Phys. 8 331 (2012)). A reliable description of dynamical screening effects is also a central ingredient of the "GW+DMFT" scheme (Biermann et al. Phys. Rev. Lett. 90 086402 (2003)), a combination of many-body perturbation theory in Hedin's GW approximation and dynamical mean field theory. Recently, the first GW+DMFT calculations including dynamical screening effects for real materials have been achieved, with applications to SrVO3 (Tomczak et al. Europhys. Lett. 100 67001 (2012); Phys. Rev. B 90 165138 (2014)) and adatom systems on surfaces (Hansmann et al. Phys. Rev. Lett. 110 166401 (2013)). We review these and comment on further perspectives in the field. This review is an attempt to put elements of the original works (Refs. 1-11) into the broad perspective of the development of truly first principles techniques for correlated electron materials.

40 pages, 12 figures. First published as "Highlight of the Month" (June 2013), of the Psi-k Network on "Ab initio calculation of complex processes in materials", see http://www.psi-k.org/newsletters/News_117/Highlight_117.pdf

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• A new family of iron pnictides: BaFeAs2 and BaFeSb2
• Dynamical screening in strongly correlated metal SrVO3

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• The Wannier Function Software Ecosystem for Materials Simulations
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• Dynamical Mean-Field Theory of Strongly Correlated Electron Systems
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• Importance of non-local electron correlations in BaNiS${}_2$ semimetal from quantum oscillations studies
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• Mott metal-insulator transition from steady-state density functional theory
• Slave rotor approach to dynamically screened Coulomb interactions in solids
• Non-local Correlation Effects in Fermionic Many-Body Systems: Overcoming the Non-causality Problem
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• Comparative analysis of methods for calculating Hubbard parameters using cRPA
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• Multiplet Effects in the Electronic Correlation of One-Dimensional Magnetic Transition-Metal Oxides on Metals
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