Charge Density Plots will help us to study the charge transfer Arun Kumar Research Scholar Deptt of Physics Himachal Pradesh University Shimla-5 Himachal Pradesh India
On Friday, 15 August 2014, 9:55, Suman Chowdhury <[email protected]> wrote: Dear Camps, Twice means? Can you please explain clearly what should be the process. On Fri, Aug 15, 2014 at 3:23 AM, Bishal Bhattarai <[email protected]> wrote: Can we get the wave functions out from the MULIKEN charge distribution ? I want to calculate IPR( Inverse Participation Ratio ) for my 648 silica atoms > > >Bishal > > > >On Thu, Aug 14, 2014 at 4:11 PM, I. Camps <[email protected]> wrote: > >Hello Suman, >>If you want to calculate charge transfer you have to do your calculation >>twice and then calculate the difference of charges for the two calculations. >>You can use the diferente charge scheme implemented in SIESTA such as Voroni, >> Hirsfeld or Muliken (or all at the same time). Take a look in the manual >>for the wright keywords. >>Regards, >>On 14 Aug, 2014 6:50 AM, "Suman Chowdhury" <[email protected]> wrote: >> >>Dear siesta user, >>>How I can estimate the charge transfer from atom to atom from SIESTA? >>> >>> >>>-- >>> >>>Junior research fellow >>> Dept. of Physics, >>> University of Calcutta >>> Kolkata- 700009, West Bengal, India. >>> Ph no-+91-9830512232 >>> >>> > -- Junior research fellow Dept. of Physics, University of Calcutta Kolkata- 700009, West Bengal, India. Ph no-+91-9830512232
