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Author Topic: NEB with device configuration possible?  (Read 3187 times)

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Offline exenGT

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NEB with device configuration possible?
« on: September 12, 2017, 21:32 »
Hi All,

Just wondering if nudged elastic band (NEB) calculation with device configuration is possible? (e.g. atom diffusion across the interface of a heterojunction)

Thanks!
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Offline Jess Wellendorff

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Re: NEB with device configuration possible?
« Reply #1 on: September 13, 2017, 08:08 »
Yes, you can combine NEGF and NEB using ATK.
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