[DFTB-Plus-User] Electron density cube files
MD Simulation
mdsimulationgroup at gmail.com
Thu Oct 5 16:12:10 CEST 2023
Hi Balint,
It would be nice if you could write the electron density at a defined
number of timesteps.
Take a look at what NWChem does
https://nwchemgit.github.io/RT-TDDFT.html#visualization-sub-block-for-controlling-3d-visualization
It will automatically make cube files of electron density **differences**
so you can actually visualize the electron "movement" due to excitation.
I've used NWChem in the past to visualize photo-excited charge transfer;
showing how the electron density sloshes from one side to the next of a
molecule.
But, the problem with NWChem and using DFT, is it's painfully
slow....NWChem in general is painfully slow....
This would be a great addition to the ElectronDynamics module.
Thanks,
Frank
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