rt-tddft combined with qmd?

[Carles]

Dear colleagues,

I would like to implement rt-tddft combined with qmd, to see the evolution of a system under the interaction of an electric field.

The idea is starting from the ground state, perform a very small time step in rt-tddft, and from the resulting new electronic configuration, perform a small step with qmd too, to get a new optimized geometry, which would be used as starting point for the next small step in rt-tddft, and so on.

I see qmd can read from a particular excited state obtained by tddft, and calculate the evolution from there, but I don´t see how qmd could read from the final state calculated with rt-tddft. 

Do you know a way to do that?

Thanks a lot. I wish you all a Happy and Healthy New Year 2022.  

Best regards,

Carles

[niri....@gmail.com]

Dear Carles,

Happy New Year to you too.

Thanks for your question. This is not straightforward with our current implementation as we have not implemented the gradients within the RT-TDDFT module. I will need to look into your workaround and get back to you. 

Best,

-Niri

Niri Govind

niri....@pnnl.gov