Local Self-Energy Approach For Electronic Structure Calculations

Abstract

Using a novel self-consistent implementation of Hedin's GW perturbation theory we calculate space and energy dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second-- to third-- nearest neighbors. Corrections beyond GW are evaluated and shown to be completely localized within a single unit cell. This can be viewed as a fully self consistent implementation of the dynamical mean field theory for electronic structure calculations of real solids using a perturbative impurity solver.

5 pages, 2 figures

References in corpus (7)

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• Exact-exchange based quasiparticle energy calculations for the band gap, effective masses and deformation potentials of ScN
• Electronic structure of Pu and Am metals by self consistent relativistic GW
• Electronic structure of Na, K, Si, and LiF from self-consistent solution of Hedin's equations including vertex corrections
• Many-body effects in iron pnictides and chalcogenides -- non-local vs dynamic origin of effective masses
• Asymmetric band widening by screened exchange competing with local correlations in SrVO3: new surprises on an old compound from combined GW and dynamical mean field theory GW+DMFT
• Ground State Properties of Simple Elements from GW Calculations
• Ab Initio Full Cell GW+DMFT for Correlated Materials
• The doping-driven evolution of the superconducting state of a doped Mott insulator: a key for the high temperature superconductivity
• Dielectric anisotropy in the GW space-time method
• Correlated materials design: prospects and challenges
• The effects of k-dependent self-energy in the electronic structure of correlated materials
• Spatial non-locality of electronic correlations beyond GW approximation
• The plain and simple parquet approximation: single- and multi-boson exchange in the two-dimensional Hubbard model