Thank you very much for your reply. What is the default value for this option since this is not indicated in the manual?
Moreover, I have a system with electrodes of different materials. If I set TS.UseBulkInElectrodes=True should I still use buffer atoms to make electrodes become more bulk-like or not? Bests, Mohammad, On 5/1/16, Nick Papior <[email protected]> wrote: > 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 >
