The generalized X alpha method, based on a local, energy-independent operator derived from the exchange-correlation potential of the local-density approximation by changing the weight of the exchange term, is revisited with the aim of building an optimized starting point for band-structure calculations within the GW method. We find that the optimal choice coincides with the 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-energy effects in the calculation of absorption spectra leads to worse results than the simpler "scissors operator" approach.
|Titolo:||Phenomenological approximations to the self-energy operator by a generalized X alpha method|
ONIDA, GIOVANNI (Secondo)
|Settore Scientifico Disciplinare:||Settore FIS/03 - Fisica della Materia|
|Data di pubblicazione:||2000|
|Digital Object Identifier (DOI):||10.1103/PhysRevB.61.1912|
|Appare nelle tipologie:||01 - Articolo su periodico|