[QE-users] Constrained DFT with QE

[Buccella Giacomo (RSE)]

Dear Users,
I'd like to apply  constrained DFT (CDFT) to compute electronic coupling parameter within the framework of Marcus theory to get electron transfer rate in polyethylene.
In the work of Goldey et al (https://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00088), authors clearly affirm that CDFT has been implemented in QE.
However, I really cannot find any reference to CDFT on QE website or elsewhere. As long as I know, the only CDFT module available is OS-CDFT, which is different and not really suitable to treat polymers.

Can anyone help me out with this?
Thank you so much in advance
Best

Giacomo

Giacomo Buccella
Dipartimento Tecnologie di Trasmissione e Distribuzione

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