[CP2K-user] How might one investigate the effect of a charge on a molecule?

[Dev Rana]

Hello,

I'm trying to obtain the effect of an additional electron, to simulate the 
influence of a current, through an Aluminum carbide structure. Essentially 
seeing how current influences material stability (or not). I was wondering 
how best this might be investigated? I was looking into PDOS techniques, 
which I'll investigate thoroughly from the examples by UHZ (WO3 
https://www.cp2k.org/exercises:2018_uzh_cmest:pdos, and graphene 
https://www.cp2k.org/exercises:2018_uzh_cmest:adsorption). The band 
structure section seems less relevant. Are there other techniques that 
would be useful for investigating this?

Thanks for helping out a newbie!

Best Regards,
Devyesh Rana
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