Excited state Ehrenfest Dynamics

Nathaniel Swenson nate... at gmail.com
Wed Mar 21 18:29:49 UTC 2012

Dear cp2k community,

I am new to using CP2K, and I am interested in using the Ehrenfest
dynamics implemented in CP2K to observe excited state dynamics in
small molecules.  Specifically, I would like to begin with a molecule
in its ground-state optimized geometry with an excited state
wavefunction, then propagate the electron density and nuclear
coordinates in time using Ehrenfest MD.

So far, I have been successful in running an Ehrenfest simulation with
a ground-state wavefunction, and I have successfully been able to
"load in" the initial wavefunction by setting "INITIAL_WFN
RESTART_WFN" underneath "&REAL_TIME_PROPAGATION" within the &DFT group
of my input file.  Such a simulation results in watching the molecule
vibrate according to its vibrational modes.

QUESTION:  Is it currently possible to generate an excited state
wavefunction *.wfn file (either within CP2K or using other software)
that can be used as an initial input wavefunction for Ehrenfest
dynamics?  Do I need to do a TDDFT calculation to get the wavefunction
of an excited state?  What key words should I use to make the code
generate the proper WFN file?

Thank you for your help and consideration,

Nathaniel Swenson
Northwestern University

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