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arxiv: cond-mat/0511064 · v2 · pith:ANTN57ADnew · submitted 2005-11-02 · ❄️ cond-mat.str-el · cond-mat.mtrl-sci

Local Self-Energy Approach For Electronic Structure Calculations

classification ❄️ cond-mat.str-el cond-mat.mtrl-sci
keywords calculationselectronicimplementationlocalrealself-energyspacestructure
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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.

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