Default is true. Yes, you should still use buffer atoms.
2016-05-02 12:20 GMT+02:00 Seyed Mohammad Tabatabaei <[email protected]>: > 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 > > > -- Kind regards Nick
