Kiarash, To add to Ruslan's response, two and a half years ago on SIESTA-L there was a correspondence between Gao Min and Martin Zoloff on how to create charge density difference plots- http://www.mail-archive.com/[email protected]/msg02700.html - Martin made a fortran code for creating charge density difference plots from .RHO files. It is quite useful and I find myself using it often. Just make sure you use the same grid, system size, etc. for all 3 "pieces."
Other options you can look into are Bader and Hirschfield charge analysis, but I would definitely start with charge density difference. Cheers, -- *Abraham Hmiel* Katherine Belz Groves Fellow in Nanoscience Xue Group, College of Nanoscale Science and Engineering at SUNY Albany http://abehmiel.net/about On Fri, Jul 26, 2013 at 5:58 AM, Руслан Жачук <[email protected]> wrote: > The best way is to do like this: > 1) Calculate charge density of isolated atom, n_at > 2) Calculate charge density of another isolated system, which you are > interested, for example, surface, n_surf > 3) Calculate charge density of combined system , atom on the surface, > n_combined > > Then charge transfer is: delta_n = n_combined - n_at - n_surf > > Check out PhysRevB 81, 165424 ( 2010 ) for details. > > Regards > Ruslan Zhachuk > > > > 2013/7/26 Kiarash Hosseini <[email protected]> > >> Dear All, >> Good time. >> >> I want to compute the charge transfer from an atom to the other in an >> ensemble quantitatively. As far as I am concerned I have two choices: >> >> 1. Using Local Density of states (LDOS). >> 2. Using *Mulliken population* analysis. >> >> Please let me know if any of the above mentioned options work? >> Also please suggest any other way to compute charge transfer from among >> specific atoms. >> Thank you in advance. >> >> -- >> Yours Sincerely, >> Kiarash Hosseini >> Mechanical Engineering MSc >> Tehran >> Iran >> > >
