[QE-users] constrained DFT calculations with QE

[Alain Delgado Gran]

Dear Nicola,

Thank you very much for your quick response and for sharing the wiki
article to learn more about the oscdft method. This is very useful.

Best regards,

Alain.

On Wed, Feb 18, 2026 at 3:20 AM Nicola Marzari <nicola.marzari at epfl.ch>
wrote:

>
> Dear Alain,
>
> a summary is here:
>
> Oxidation States <https://theos-wiki.epfl.ch/Main/OxidationStates.md>
> theos-wiki.epfl.ch <https://theos-wiki.epfl.ch/Main/OxidationStates.md>
> [image: apple-touch-icon.png]
> <https://theos-wiki.epfl.ch/Main/OxidationStates.md>
> <https://theos-wiki.epfl.ch/Main/OxidationStates.md>
>
> but nothing is available out of the box.
>
> Probably easiest (but come coding) would be a U on a projector that is an
> appropriate linear combination of atomic projectors that approximate the
> homo or lumo of the adsorbate (poor-man-Wannier).  We did some molecular U
> with Ismaila Dabo a long time ago:
> https://pubs.acs.org/doi/10.1021/ja067944u
>
> Then you adapt os-cdft.
>
> Other options would be U on the actual eigenstate or Wannier function -
> this latter I believe is work in progress.
>
> Nicola
>
> Sent from a tiny keyboard... Contact info:
> http://theos-wiki.epfl.ch/Main/Contact
>
> On 17 Feb 2026, at 19:06, Alain Delgado Gran via users <
> users at lists.quantum-espresso.org> wrote:
>
> 
> Hello QE users/developers,
>
> Context:
> I want to build diabatic potential energy surfaces for a molecule close to
> a metal surface for different charges (+1, 0) of the adsorbate.
>
> Question:
> Is constrained DFT (cDFT) implemented in QE in a way that allows it to be
> used for constructing diabatic states? I am aware of the OS-CDFT module
> <https://www.quantum-espresso.org/Doc/INPUT_OSCDFT.html>, which controls
> the oxidation state of a transition-metal element, but it appears not to be
> generalizable for constraining charge within an arbitrary molecular region.
> Is this interpretation correct? If not, where can I find a good example or
> tutorial on how to perform this type of calculation?
>
> Thank you for your time and attention.
>
> Best regards,
>
> Alain.
>
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