[CP2K-user] Local potential for potential alignment in charged systems

[ub]

Thanks for the article Matt. I'll go through it to see any similarities to 
the issues faced.

Regards,
ub

On Thursday, 6 February 2020 21:11:29 UTC+1, Matt W wrote:
>
> <self promotion>
> Relation between image charge and potential alignment corrections for 
> charged defects in periodic boundary conditions
> TR Durrant, ST Murphy, MB Watkins, AL Shluger
> The Journal of chemical physics 149 (2), 024103 (2019)
> </self promotion>
>
> might be useful. You could contact Tom Durrant 
> <https://www.ucl.ac.uk/physics-astronomy/people/iris-profile-thomas-durrant> 
> about what he has been doing. There is a load of other stuff in the 
> literature, of course.
>
> Matt
>
> On Thursday, February 6, 2020 at 6:17:54 PM UTC, Travis wrote:
>>
>> Hi,
>>
>> To your last question - the authors report the plane-averaged potential 
>> (refer to the caption of Fig 2 in your linked paper), not the actual 
>> potential. The actual potential should be noisy as you described.
>>
>> -T
>>
>> On Thursday, February 6, 2020 at 2:00:32 PM UTC-4, Udit wrote:
>>>
>>> Hello world,
>>>
>>> As part of my research, I'm performing simulation of charged dopants in 
>>> Silicon for calculation of the charge transition levels. One crucial step 
>>> in the formation energy estimation is the determination of an alignment 
>>> constant which is determined by comparing the local potential profiles of 
>>> the defective and pristine supercells. 
>>> https://journals.aps.org/prl/pdf/10.1103/PhysRevLett.102.016402 (Fig. 2)
>>>
>>> My question is, for the local potential profiles is V_HARTREE_CUBE 
>>> sufficient? A lot of python codes designed for such calculations do so by 
>>> evaluating the LOCPOT obtained from VASP calculations. Is V_HARTREE_CUBE 
>>> similar to the LOCPOT inVASP? 
>>>
>>> Also, a lot of these publications during alignment show smoothly varying 
>>> local potential profiles. However, I find that the Hartree potential 
>>> profile of the defective supercell varies a lot from that of the pristine 
>>> supercell and contains a lot of oscilattions mainly around the defect due 
>>> to the relaxation of atomic positions, which would potentially make the 
>>> alignment procedure impractical. Any comments or experiences with Charge 
>>> Transition Level calculations on condensed matter systems would be greatly 
>>> appreciated!
>>>
>>> Thanks.
>>>
>>
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