How is Defect Diffusivity Calculated with calculateDiffusivity method?

[pshinyeong]

Hello,

In the manual for DefectDiffusivity class in https://docs.quantumatk.com/manual/Types/DefectDiffusionRates/DefectDiffusionRates.html

Does calculateDiffusivity method use Harmonic Transition State Theory to calculate the diffusivity of defects?

[Anders Blom]

Yes, HTST is part of the calculation for the transition rates.

[pshinyeong]

Thank you for your response.

In that case, is the calculatediffusivity method proceed to adaptive kinetic monte carlo? or does it only calculate the diffusivity of diffusion between the specified initial and final state.
If it's the latter, is there an equation or specific link to the document describing how defectdiffusivity is calculated?

Thank you,
Shinyeong

[Anders Blom]

https://docs.quantumatk.com/manual/technicalnotes/charged_point_defects/charged_point_defects.html#diffusivity-of-defects