[gpaw-users] Ehrenfest dynamics with LCAOTDDFT?

[Toma Susi]

Dear gpaw-users,

I've been running Ehrenfest dynamics with the TDDFT calculator, but as you might imagine, trying to reach hundreds of fs with a near-attosecond timestep is rather painful. I was wondering whether the LCAOTDDFT calculator could be used instead to speed up the calculations.

The problem I run into, however, is that the EhrenfestVelocityVerlet needed for MD uses the function tddft.get_td_energy(), which is not implemented in the lcaotddft calculator. Looking at the tddft code, it seems this function calls several other functions (e.g.  td_overlap.update, td_density.update and td_hamiltonian.update), which are likewise not implemented.

Is there an alternative way to get the TDDFT energy in LCAOTDDFT? Or could this easily be implemented? Seems like quite a basic thing to have, but don't really know where to even start doing it myself.

–––––––––––––––––
Ass.-Prof. Dr. Toma Susi
Principal investigator
ERC Starting Grant ATMEN
University of Vienna, Austria
Vice-Chair, Young Academy of Europe
http://mostlyphysics.net <http://mostlyphysics.net/>
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