[Pw_forum] Quantum Espresso + Plumed: Metadynamics on Excited States?

[Layla Martin-Samos]

Hi, for what is my understanding, metadynamic just modifies ionic related
quantities, it takes forces, ionic positions and change them according the
the atomic constrained that are fixed in the plumed input. For plumed it
does not change anything if the ions and forces come from the electronic
ground state or from some "forced electronic occupation" in pw input. BUT,
constrained DFT by forcing the electronic occupations from input IS NOT IN
PRINCIPLE a meaningful DESCRIPTION of ELECTRON-HOLE PAIRS.

If you are looking for something that models exciton dynamics, there is
OCTOPUS (TDDFT, time resolved so you can see how the molecule "moves"
accordion to the external excitation), but I am not sure at all that
OCTOPUS can make "constraint dynamic" of excitons. Check the webpage.
Studying the coupling between ionic movements and electronic excitations is
still a big challenge.

If you need metadynamics on the electronic degree of freedom .... this is
not developed at all, as far as I know!

hope this helps

cheers

Layla

2014-09-19 2:16 GMT+02:00 Juan Manuel Ortiz Sánchez <
ortiz.juanmanuel.1982 at gmail.com>:

>
> Hi all,
>
> I am interested in running metadynamics using Quantum Espresso patched
> with the metadynamics code Plumed.
>
> My question is if Quantum Espresso can tell Plumed to perform the
> metadynamics exploration on a Excited Electronic State, rather than on the
> Ground State. From what I saw in the documentation, it seems it can't be
> done, but I would like some confirmation.
>
> Many thanks in advance!
>
> With best regards,
>
> --
> Juan Manuel Ortiz Sánchez, Ph. D.
> Postdoctoral Researcher, Prof. David Coker's Group
> Department of Chemistry
> Boston University
>
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