Dear El-Abed, Den ons. 22. aug. 2018 kl. 22.00 skrev El-abed Haidar < [email protected]>:
> HELLO EVERYONE > > I wanted to ask you two Transiesta questions (of course your reply is at > your time of convenience): > > 1) I have noticed in different transiesta calculations that many do the > following: > > a- Left electrode calculation of lets say 50 gold atoms. > > b- Right electrode calculation of lets say 50 gold atoms. > > c- System calculation with more than 50 gold atoms in each electrode. The > scattering region is just a molecule independent of gold. > > My question is Does that make any sense to you? I know that the physics > behind it is simply that we are assuming by increasing the number of gold > atoms in the WHOLE SYSTEM calculation that we are making the electrodes > semi infinite. But I thought for calculation consistency the number of > gold atoms in both electrodes should be the same through out > the system calculation. > Yes, this makes perfect sense. The additional layers in the scattering region ensures that the potential becomes smooth in the electrode layers. An explanation may be found in https://doi.org/10.1016/j.cpc.2016.09.022 which clarifies that the extra layers are used to screen off the scattering potential from the junction. > > 2) Does the z component of the atom in a transiesta make any difference > in the calculation or not? If so why? > I don't understand what you mean? Generally you want all atoms to be defined in the simulation box due to internal constraints. > > Thank you very much and looking forward to your reply. > > EL-Abed > > > El-abed Haidar | Doctor of Philosophy (Science) > Condensed Matter Theory (CMT) Group > | School of Physics > THE UNIVERSITY OF SYDNEY | NSW | 2006 > > -- Kind regards Nick
