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Author Topic: Geometry optimization under electric field  (Read 3888 times)

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Offline exenGT

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Geometry optimization under electric field
« on: February 23, 2018, 05:26 »
Hi All,

Is there a way in ATK to perform geometry optimization under a specified electric field?

Thanks,
Jingyang
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Offline Jess Wellendorff

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Re: Geometry optimization under electric field
« Reply #1 on: February 26, 2018, 09:40 »
Depends on what sort of system you have in mind. If you are thinking of applying a field vertically across a 2D material, we have a tutorial on that: https://docs.quantumwise.com/tutorials/opening_a_band_gap/opening_a_band_gap.html
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Offline exenGT

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Re: Geometry optimization under electric field
« Reply #2 on: March 7, 2018, 14:06 »
Thank you very much for the tutorial! Can this method as described in the tutorial be applied to (1) bulk systems, and (2) device configuration?
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Offline Jess Wellendorff

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Re: Geometry optimization under electric field
« Reply #3 on: March 12, 2018, 10:00 »
Yes, I think it can.
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