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
(electronic TBtrans output)tbtavncSileTBtrans
(electronic k-averaged TBtrans output)tbtsencSileTBtrans
(electronic TBtrans self-energy 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.dhncSileTBtrans
adding \(\delta H\) elements to a TBtrans calculation (this class is deprecated bydeltancSileTBtrans
which is generic for \(\delta H\) and \(\delta\Sigma\))
PHtrans¶
PHtrans is the same program as TBtrans, it however uses the dynamical matrix to calculate phonon transport.
phtncSileTBtrans
(phononic PHtrans output)phtsencSileTBtrans
(phononic PHtrans self-energy output)phtavncSileTBtrans
(phononic k-averaged PHtrans output)