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Author Topic: Geometric optimization  (Read 3652 times)

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Offline hendchem2024

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Geometric optimization
« on: July 2, 2024, 10:18 »
Ask how to perform geometric optimization of a two-probe system (molecule between two gold electrodes) under a bias voltage from -4 to +4.


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Offline AsifShah

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Re: Geometric optimization
« Reply #1 on: July 5, 2024, 12:18 »
You can do it in the device optimizer in QATK. You can set voltage values in LCAO calculator. However, there maybe convergence issues due to high bias.

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