[DFTB-Plus-User] DFTB+ Capabilities for Electron Density Simulation in Electronic Dynamics

Marco Vitek marco.vitek at uochb.cas.cz
Tue Dec 5 17:40:11 CET 2023


Dear DFTB+ users,
I am reaching out to inquire about the capabilities of DFTB+ for simulating electronic dynamics, especially in the context of driving electronic dynamics with external fields, as detailed in this resource: https://dftbplus-recipes.readthedocs.io/en/latest/electronicdynamics/driving.html
My interest lies in understanding whether DFTB+ can effectively replicate the methodology used in a recent RT-TDDFT study: https://onlinelibrary.wiley.com/doi/full/10.1002/adom.202203070. Specifically, can DFTB+ save electron density at each timestep to allow for the visualization of electronic dynamics, as demonstrated in this study, i.e. the video in Supporting information?
Your insights or any guidance on this matter would be immensely valuable.
Thank you for your time and assistance.
Best regards, 
Marco--
Ing. Marco Vitek
PhD student, Pavel Jungwirth group
+420-725336085
Institute of Organic Chemistry
and Biochemistry of the CAS
Flemingovo nam. 2,
16610 Prague 6, CZ
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