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: c.mott...@campus.unimib.it <mailto:c.mott...@campus.unimib.it> > University Office Phone : +39 02 6448-5183 > Department of Materials Science > University of Milano-Bicocca > Via R. Cozzi 53, 20125 Milano, Italy > >
