Thank you Gabriele. Yes, indeed I was looking for a quick way to do it with transiesta (even a projection on a certain atom).
Best regards, Carlo 2012/4/3 Gabriele Penazzi <[email protected]> > ** > On 04/03/2012 05:03 PM, Carlo Motta wrote: > > Dear siesta user, > > I was wondering if there exist a way to obtain the transmission function > projected on certain orbitals? > Have you any hint about it? > > Thank you,, > > > Hi, > > if you ask whether it can be, in line of principle, done, I think the > answer is yes, as it can be done with (in principle) any LCAO basis. > There's some literature about how to do that, the point you must take care > about it's that the local transmission function, at the best of my > knowledge, is well defined only when the basis is orthogonal. So you can > actually project your transmission function on certain atoms, but > projecting it on certain orbitals is a much more delicate question. > > Some refs: > > Nature Chemistry 2, 223–228 (2010) (look for the additional material, > there's a very good explanation there) > J. Phys.: Condens. Matter 14 (2002) 3049–3084 > Rep. Prog. Phys. 67 (2004) 1497–1561 > > If you're asking whether there's an easy and quick way to do so, I don't > think something like that it's implemented in Siesta, I guess you'll have > to hack the code quite deeply. > I personally did it starting from a different method/code (same as ref. > 1), so unluckily I cannot give you any practical help. > > Good luck! > > Gabriele Penazzi > > > > > Carlo Motta > * Ph.D. Student in Materials Science* > Email: [email protected] > University Office Phone : +39 02 6448-5183 > Department of Materials Science > University of Milano-Bicocca > Via R. Cozzi 53, 20125 Milano, Italy > > > > -- Carlo Motta * Ph.D. Student in Materials Science* Email: [email protected] [email protected] University Office Phone : +39 02 6448-5183 Department of Materials Science University of Milano-Bicocca Via R. Cozzi 53, 20125 Milano, Italy
