Closed AsymmetryChou closed 9 months ago
Please, next time a question is only about TBtrans, please ask this at the gitlab site! https://gitlab.com/siesta-project/siesta
No, TBtrans is not self-consistent, it does one shot calculations, however, if the Hamiltonian is calculated from a self-consistent method at any bias, then TBtrans will solve the biased problem.
TranSiesta solves the self-consistent problem.
Describe the issue
Hello, Nick!
Recently I want to use TBtrans for TB-NEGF calculation in non-zero bias condition. However I search for the detailed operation in https://github.com/zerothi/ts-tbt-sisl-tutorial/blob/main/tutorial.ipynb but only find that in DFT-NEGF in TranSiesta.
Although I have seen some fdf.options in TBtrans Manual, I'm not sure whether TBtrans could do non-zero bias TB-NEGF. If TBtrans could, can it determine the electrostatic distribution self-consistently or use some empirical method?
This problem comes from that I didn't find some options in TBtrans like TS.Contours in TranSiesta to do calculation self-consistently in complex plane.
Thank you very much!