Local self-energy approach for electronic structure calculations

Using a novel self-consistent implementation of Hedin's 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 are evaluated and sh...

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Veröffentlicht in:Physical review letters 2006-06, Vol.96 (22), p.226403-226403, Article 226403
Hauptverfasser: Zein, N E, Savrasov, S Y, Kotliar, G
Format: Artikel
Sprache:eng
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Zusammenfassung:Using a novel self-consistent implementation of Hedin's 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 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.
ISSN:0031-9007
1079-7114
DOI:10.1103/physrevlett.96.226403