[Pw_forum] Image charge interaction

Ilya Ryabinkin igryabinkin at gmail.com
Tue Sep 13 00:13:25 CEST 2016


Dear colleagues:
I am simulating dynamics of a charged particle on a metallic slab. To
avoid difficulties with Coulomb energy of a charged cell, we use a
core-hole trick to introduce a compensatory positive charge directly
into a particle. However, the image-charge interaction is clearly
absent and we would like to bring it back.

Did anyone bother him/herslef to implement is in QE? I know VASP has
this capability, but it is out of scope.

Thanks in advance,
I.

-- 
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                    Ilya Ryabinkin
                 Postdoctoral Scholar
          Physical and Environmental Sciences
           University of Toronto Scarborough
  http://www.utsc.utoronto.ca/~aizmaylov/Members.html
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