Reliability of optimized junctions

[jalmeida]

Hello,

Please, I would like to know if there are some analysis in the optimized junction to check its reliability. I know that we can perform a optimization using NEGF but it takes much longer. Do you know if there are some studies about the differences in the result from the two approaches, please?

For zero bias at least is enough to check if forces and total energy is going smoothly to the final geometry?

[jalmeida]

Any reply, please?

[Jahanzaib]

Yes, for zero bias, checking forces and total energy convergence is often enough to ensure the reliability of the optimized junction. NEGF provides transport properties, but it's computationally expensive. Geometry optimization with force and energy checks gives a reliable atomic configuration and is usually sufficient for low-bias or zero-bias cases.

This is what i think. For expert view point, please wait for @Dr Blom reply