Dear Friends, Thank you very much in deed. On Jul 26, 2013 8:06 PM, "I. Camps" <[email protected]> wrote:
> Kiarash, > > I think that using the expression given by Ruslan, you should have zero > for the charge transfer once all the systems are, at the beginning, > neutrals. > > I you use the ideas from Abraham you should have how the charge is > distributed (but given a zero total difference charge). > > If you want to know for an specific atom, you should look the atom charge > before/after the interaction. > > []'s, > > @mps > > > On Fri, Jul 26, 2013 at 10:09 AM, Abraham Hmiel <[email protected]>wrote: > >> 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 >>>> >>> >>> >> >> >> >> >> >
