mixed CDFT - different constraints

Markus Jech jechm... at gmail.com
Wed Feb 14 21:52:38 UTC 2018


I am new to CDFT calculations. I have a question regarding the interaction 
of two CDFT states. Is is possible to use CDFT states with two different 
constraints (e.g. Becke constraints applied on atom group A and B) as an 
input for mixed CDFT calculations? To be more specific, I want to calculate 
the coupling between a bulk state and a localized (defect) state.

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