[CP2K-user] [CP2K:18004] LR-TDDFT for finite atom probe

[Alex]

Hi all,

I have never done excited-state QC calculations, so I'd like your general 
input on the basic possibility of getting physically relevant data in our 
scenario. I have looked at the article on CP2K's XAS LR-TDDFT and I am not 
entirely convinced there's a path forward. 

What we have is a finite solid tip in the presence of a strong strong 
(order of tens V/nm) electric field, say, along the tip axis, exposed to a 
UV pulse. The ultimate goal is to look at "the usual," i.e., maybe electron 
density distribution & densities of states at the surface/beneath the 
surface, both in the absence of any pulses, as well as dynamic behaviors 
upon UV adsorption. In this scenario, I am not convinced that the 
core-valence separation would be valid, given the polarization under strong 
static E-field. The tip material is, say, silicon or something similar.

Any comments? Thank you!

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