Calculate self-energy corrections for specific bands in GW calculation
Posted: Tue Oct 20, 2009 12:14 am
Is there a way to calculate self-energy corrections ONLY for specific bands when performing a G0W0 calculation? It seems that currently, if you have a system with say 10 occupied bands, and you include 20 unoccupied bands, vasp calculates the self-energy correction for all 30 bands. If you are only interested what happens to a few specific states (the HOMO and LUMO of an isolated molecule for example), this seems unnecessarily expensive, especially if you use a large number of unoccupied states to converge your calculation.
Perhaps I am missing something?
Perhaps I am missing something?