Local Self-Energy Approach for Electronic Structure Calculations

N. E. Zein, S. Y. Savrasov, and G. Kotliar
Phys. Rev. Lett. 96, 226403 – Published 7 June 2006

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.

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  • Received 29 November 2005

DOI:https://doi.org/10.1103/PhysRevLett.96.226403

©2006 American Physical Society

Authors & Affiliations

N. E. Zein1,2, S. Y. Savrasov2, and G. Kotliar3,4

  • 1RRC “Kurchatov Institute”, Moscow 123182, Russia
  • 2Department of Physics, University of California, Davis, California 95616, USA
  • 3Center for Material Theory, Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA
  • 4École Polytechnique, 91128 Palaiseau Cedex, France

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Issue

Vol. 96, Iss. 22 — 9 June 2006

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