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?
Calculate self-energy corrections for specific bands in GW calculation
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itamblyn
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Calculate self-energy corrections for specific bands in GW calculation
Last edited by itamblyn on Tue Oct 20, 2009 12:14 am, edited 1 time in total.
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admin
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Calculate self-energy corrections for specific bands in GW calculation
no, this is not possible
Last edited by admin on Mon Nov 30, 2009 10:34 am, edited 1 time in total.