Dear Prof. Blaha,
Thank you very much for your reply!
This is very helpful.
Let me focus on my current approach, without considering PE or BSE, so
I can better explain what I am doing.
1. I create an excited state distribution (single particle picture)
by removing some electrons from valence
Hi,
It is not quite clear to me what you acutally want to do.
When you do photoemission, why do you want to occupy conduction band
states ?
Core hole calculations are for core-photoemission the proper choice.
For valence photoemission we usually neglect the hole in the valence
bands -
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