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

Matt W mattwa... at gmail.com
Thu Feb 6 20:11:29 UTC 2020

<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 
about what he has been doing. There is a load of other stuff in the 
literature, of course.


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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