[CP2K-user] [CP2K:18006] LR-TDDFT for finite atom probe

[Augustin Bussy]

Hi Alex,

If you are interested in UV absorption spectroscopy, you cannot use the 
XAS LR-TDDFT method you mention. This method specifically targets core 
states, and only X-ray photons could excite electrons from these states. 
The typical energy of UV photons is a few eVs, corresponding to 
electronic excitations from valence states. For this, standard TDDFT is 
the appropriate choice. A priori, there is nothing preventing you to run 
a TDDFT calculation with a strong static electric field.

Best,

Augustin

On 11/9/22 01:29, Alex wrote:
> 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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-- 
Augustin Bussy
Postdoctoral researcher
Hutter Group
University of Zurich

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