mixed CDFT - different constraints

Nico Holmberg holmbe... at gmail.com
Thu Feb 15 06:23:34 UTC 2018


Yes, you can use two different constraints for electronic coupling 
calculations. So in a two component system AB, for example, you could 
define the first CDFT state using a constraint on group A, and the second 
using a constraint on group B. 



keskiviikko 14. helmikuuta 2018 23.52.38 UTC+2 Markus Jech kirjoitti:
> Hi,
> 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.
> BR,
>   Markus
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