About Conductance Calculation

shwhyshwhy

I am calculating Conductance at the Fermi level without any bias. I find this number will slightly change the results: calculation.conductance.numberOfEnergyPoints=100

The description for this parameter is: When isIntegrated is true, this parameter is used to perform the integration. When isIntegrated is false, this parameter is used together with energyRange, to define the parameter energyPoints.

I couldn't quite understand if I only have one energy point (0 eV), what is this parameter used for, and why it will change the result.

Any insights or explanations would be greatly appreciated. Thank you!

Aldilene

Dear shwhyshwhy
Thank you very much for this question.
Purpose of the Parameter: The parameter defines the number of energy points used in the calculation process. When isIntegrated is set to true, this parameter performs integration. Conversely, when isIntegrated is set to false, it's used with the energy range to establish the energy points.
Effect of Changing the Number of Energy Points: Increasing or decreasing the numberOfEnergyPoints can affect the precision and accuracy of the calculation. With more energy points, the model can potentially capture a finer resolution of energy states around the Fermi level, providing a more detailed understanding of the conductance behavior. Conversely, reducing the number of energy points may lead to a less accurate representation of the system's behavior.
Regarding your specific question about having only one energy point (0 eV), if the parameter numberOfEnergyPoints is set to 1, and the only energy point is at 0 eV (Fermi level), it might limit the model's ability to capture any energy variation around the Fermi level. This could result in less accurate or incomplete information about the conductance behavior, mainly if the system's behavior at nearby energy levels significantly influences the conductance.
In summary, the parameter numberOfEnergyPoints is crucial for determining the resolution of energy points used in the conductance calculation. Altering this parameter.
Best regards,
Aldi

shwhyshwhy

Dear Aldilene Thank you so much for the detailed explanation. It is very helpful!

May I please ask a follow-up question?

This could result in less accurate or incomplete information about the conductance behavior, mainly if the system's behavior at nearby energy levels significantly influences the conductance.

If I want to calculate the conductance of a device with no bias, what energy range should I set, or what numberOfEnergyPoints should I use? Would it be possible to provide an example?

Thank you!