QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: hendchem2024 on July 2, 2024, 10:18

Title: Geometric optimization
Post by: hendchem2024 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.

Title: Re: Geometric optimization
Post by: AsifShah 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.