QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: exenGT on September 12, 2017, 21:32

Title: NEB with device configuration possible?
Post by: exenGT 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!

Title: Re: NEB with device configuration possible?
Post by: Jess Wellendorff on September 13, 2017, 08:08

Yes, you can combine NEGF and NEB using ATK.