Phenomenological approximations to the self-energy operator by a generalized X alpha method

Citation
V. Olevano et al., Phenomenological approximations to the self-energy operator by a generalized X alpha method, PHYS REV B, 61(3), 2000, pp. 1912-1917
Citations number
18
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B
ISSN journal
10980121 → ACNP
Volume
61
Issue
3
Year of publication
2000
Pages
1912 - 1917
Database
ISI
SICI code
1098-0121(20000115)61:3<1912:PATTSO>2.0.ZU;2-T
Abstract
The generalized X alpha method, based on a local, energy-independent operat or derived from the exchange-correlation potential of the local-density app roximation by changing the weight of the exchange term, is revisited with t he aim of building an optimized starting point for band-structure calculati ons within the GW method. We find that the optimal choice coincides with th e unmodified local-density approximation potential, i.e., with alpha = 2/3. Moreover, we show that the use of an X alpha method to mimic the self-ener gy effects in the calculation of absorption spectra leads to worse results than the simpler "scissors operator" approach.