Self-consistent local GW method: Application to 3d and 4d metals

Authors

Kirill D. Belashchenko, University of Nebraska-LincolnFollow
Vladimir P. Antropov, Ames Laboratory, US Department fo EnergyFollow
N.E. Zein, Russian Research Center “Kurchatov Institute,” Moscow 123182, Russia

Date of this Version

2-7-2006

Comments

Published by American Physical Society. Phys. Rev. B 73, 073105 2006. http://prb.aps.org. Copyright © 2006 American Physical Society. Permission to use.

Abstract

The spectral densities for 3d and 4d transition metals are calculated using the simplified version of the self-consistent GW method employing the local (one-site) approximation and the self-consistent quasiparticle basis set. The results are compared with those given by the traditional local density approximation (LDA) and also with experimental x-ray photoemission and inverse photoemission spectra. While no systematic improvements over LDA are observed, this fully self-consistent many-body technique generates quite reasonable results and can serve as a practical prototype for further development of the many-body electronic structure theory.