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

[ma...@gmail.com]

Hi ub,

I'm wondering have you figured out the method to solve the potential 
alignment correction?

Regards,
Hongyang

在2020年2月7日星期五 UTC+11 下午7:35:46<ub> 写道：

> 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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