Dear Jeffei: Yes, any modification of the code tends to be non-trivial in general. I will give you more details about it when I may gather them, I would not know at the moment.
And we will certainly include the Gate Voltage implementation (from ourselves or eventually frorm some user) since it seems to be of general interest. Yours, -- Jose A. Torres, Ph.D. Manager of the SIESTA Software On Wed, Nov 4, 2009 at 2:24 PM, Jeffei Xu <jeffei...@gmail.com> wrote: > Dear Jose, > > Thank you very much for your reply. > For transport calculation, gate voltage is sure an important parameter. > In the manual of TranSIESTA-C, it says: > ''the electrostatic effect of the gate electrode is simulated by > simply shifting the scattering region > part of the Hamiltonian with the gate voltage (converted into an > electrostatic potential energy).'' > I am a interested user, but definitely not skilled, > I don't know how to include this effect in the .TSHS file of SR. > I will try to read and understand the source code of SIESTA. > However, if anybody could do or could give more detailed help, that > will be very appreciated. > This will also benefit the whole SIESTA community. > > Jeffei > > On Tue, Nov 3, 2009 at 12:54 PM, <jose.torres.alo...@uam.es> wrote: >> >> Dear Jeffei: >> >> I think the implementation of the Gate Voltage in TranSIESTA-C >> consisted of a simple shift of the Energy reference at the >> Scattering Region, which simulated the effect of some >> electrostatic field locally applied. >> >> In the TranSIESTA modules within SIESTA that Gate Voltage model >> has not been implemented, and I am sorry to say that it is not >> in the near-future road map of implementations. >> >> Nevertheless, it should not be too hard for the interested skilled >> user to include such a shift in the SCF loop. I encourage him to >> try out and let us know the result ... >> >> Yours, >> >> Jose a. >> >> -- >> Jose A. Torres, Ph.D. >> Manager of the SIESTA Software >> >> >> Jeffei Xu <jeffei...@gmail.com> escribió: >> >>> Dear all, >>> >>> Can we apply gate voltage in transiesta (siesta 3.0 beta)? >>> I don't find any description about this in the manual. >>> I know it is possible in transiesta-C. >>> >>> Best regards, >>> >>> Jeffei >>> >> >> >> >> >
