[QE-users] Constrained DFT with QE

[Nicola Marzari]

Dear Giacomo,


not that I know, beyond OS-CDFT. In here 
http://theossrv1.epfl.ch/Main/OxidationStates there is a handwaving 
description on how to implement these things by hand, but you need a 
projection on the manifold of interest, and for that currently the only 
projections afaik are on the Hubbard orbitals (there is ongoing work by 
Iurii Timrov on projections on Wannier functions).

It's not too difficult, overall, but requires a few weeks/months of 
someone strong in el-structure simulations

				nicola


On 29/05/2024 13:12, Buccella Giacomo (RSE) wrote:
> 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 
> <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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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Head, Laboratory for Materials Simulations, Paul Scherrer Institut
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact