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/
*Ricerca sul Sistema Energetico - RSE S.p.A.*
Via R. Rubattino 54 - 20134 Milano
www.rse-web.it <http://www.rse-web.it>
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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
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The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
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and economic cooperation amongst peoples
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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