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...
Gespeichert in:
Veröffentlicht in: | Physical review letters 2006-06, Vol.96 (22), p.226403-226403, Article 226403 |
---|---|
Hauptverfasser: | , , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
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 |