Materials and Nanoscience, Nebraska Center for (NCMN, formerly CMRA)
Date of this Version
February 2006
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.
Comments
Published by American Physical Society. Phys. Rev. B 73, 073105 2006. http://prb.aps.org. Copyright © 2006 American Physical Society. Permission to use.