Re: [QE-users] Constrained DFT with QE

2024-05-29 Thread Nicola Marzari via users 



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 
), 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 
 
 


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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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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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[QE-users] Constrained DFT with QE

2024-05-29 Thread 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

[http://signature.rse-web.it/rse_logo.png]  Ricerca sul 
Sistema Energetico - RSE S.p.A.
Via R. Rubattino 54 - 20134 Milano
www.rse-web.it
[http://signature.rse-web.it/linkedin.png]
 [http://signature.rse-web.it/twitter.png]   
[http://signature.rse-web.it/youtube.png] 


P  Per la tutela dell'ambiente, prima di stampare questa e-mail pensa bene se è 
veramente necessario



RSE SpA ha adottato il Modello Organizzativo ai sensi del D.Lgs.231/2001, in 
forza del quale l'assunzione di obbligazioni da parte della Società avviene con 
firma di un procuratore, munito di idonei poteri. RSE adopts a Compliance 
Programme under the Italian Law (D.Lgs.231/2001). According to this RSE 
Compliance Programme, any commitment of RSE is taken by the signature of one 
Representative granted by a proper Power of Attorney.

Le informazioni contenute in questo messaggio di posta elettronica sono 
riservate e confidenziali e ne e' vietata la diffusione in qualsiasi modo o 
forma. Qualora Lei non fosse la persona destinataria del presente messaggio, La 
invitiamo a non diffonderlo e ad eliminarlo, dandone gentilmente comunicazione 
al mittente. The information included in this e-mail and any attachments are 
confidential and may also be privileged. If you are not the correct recipient, 
you are kindly requested to notify the sender immediately, to cancel it and not 
to disclose the contents to any other person.
___
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
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users