TBtrans (sisl.io.tbtrans
)¶
File objects for interaction with the TBtrans code.
The TBtrans code is a tight-binding transport code implementing the widely used non-equilibrium Green function method.
It is primarily implemented for the support of TranSiesta (DFT+NEGF) as a backend for calculating transport for self-consistent DFT software.
Here we show a variety of supplement files that allows the extracting, manipulation and creation of files supported in TBtrans.
The basic file is the tbtncSileTBtrans
which is a file to extract information
from a TBtrans output file (typically named: siesta.TBT.nc
).
The following will interact with the TBtrans file:
>>> tbt = sisl.get_sile('siesta.TBT.nc')
>>> tbt.E
>>> tbt.a_d
Importantly one may retrieve quantities such as DOS, transmissions, transmission eigenvalues etc.
>>> tbt.transmission() # from electrode 0 -> 1 (default)
>>> tbt.transmission(0, 1) # from electrode 0 -> 1
>>> tbt.transmission(0, 2) # from electrode 0 -> 2
>>> tbt.ADOS(0, E=1.) # k-average, total spectral DOS from 0th electrode
>>> tbt.density_matrix(E=1.) # k-average, density matrix from Green function at 1. eV
The above extraction of data is the most frequent use of this module.
Data extraction files¶
tbtncSileTBtrans
(electron TBtrans output)tbtavncSileTBtrans
(electron k-averaged TBtrans output)tbtsencSileTBtrans
(electron TBtrans self-energy output)tbtprojncSileTBtrans
(projected TBtrans output)
Support files to complement TBtrans¶
deltancSileTBtrans
adding \(\delta H\) or \(\delta\Sigma\) elements to a TBtrans calculationtbtgfSileTBtrans
manual creation of the self-energies for TBtrans.
PHtrans¶
PHtrans is the same program as TBtrans, it however uses the dynamical matrix to calculate phonon transport.
phtncSilePHtrans
(phonon PHtrans output)phtsencSilePHtrans
(phonon PHtrans self-energy output)phtavncSilePHtrans
(phonon k-averaged PHtrans output)phtprojncSilePHtrans
(projected PHtrans output)