2016-04-30 7:16 GMT+02:00 Seyed Mohammad Tabatabaei <[email protected]>:
> Dear all,
>
> I would be really thankful if someone guides me about
> "TS.UseBulkInElectrodes" and its acceptable values. Is it only for the NPA
> tbtrans or it can also be used wiyh Transiesta? I have the feeling that
> this label would eliminate the need for buffer atoms in transiesta
> calculation because it considers them as bulk. Please clear me of any
> misunderstandings.
>
If you mean buffer atoms, as in TS.BufferAtomsLeft/Right then not
necessarily.
Basically the option means this:
TS.UseBulkInElectrodes true:
G^{-1} = \begin{bmatrix}
H_{L,\mathrm{bulk}} - \Sigma_L & V_{LD} & 0 \\
V_{DL} & H_D & V_{DR} \\
0 & V_{RD} & H_{R,\mathrm{bulk}} - \Sigma_R
\end{bmatrix}
TS.UseBulkInElectrodes false:
G^{-1} = \begin{bmatrix}
H_{L} - \Sigma_L & V_{LD} & 0 \\
V_{DL} & H_D & V_{DR} \\
0 & V_{RD} & H_{R} - \Sigma_R
\end{bmatrix}
The difference is that H_{L/R} is self-consistently determined if the
option is FALSE.
If the electrostatics at the electrode boundary is well described you may
use the false option to shorten the electrode screening regions.
> Bests,
> Mohammad,
>
--
Kind regards Nick
