Local Self-Energy Approach For Electronic Structure Calculations

Preprint

3 November 2005

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.cond-mat/0511064

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.

Keywords

ELECTRONIC STRUCTURE CALCULATIONS
CONSISTENT IMPLEMENTATION
STRUCTURE CALCULATIONS
PERTURBATION THEORY
ENERGY APPROACH
HEDIN'S GW
UNIT CELL

All Related Versions

Version 1, 2005-11-03, ArXiv
Version 2, 2005-11-03, ArXiv
Published version: Physical Review Letters, 96 (22), 226403.

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