[Pw_forum] Color centers and charge states

[Nicola Marzari]

My first choice would be some self-interaction corrected functional -
for this case special case something like this below (i.e. a perdew
zunger SIC functional only on the excess charge) could be the simplest
(it used to be implemented in CP):

https://journals.aps.org/prb/abstract/10.1103/PhysRevB.71.205210

A less poetic approach would be to use a hybrid functional (have a look 
at the bibliography for the Al substitution in SiO2)

Plenty of literature on this general problem if you search.

			nicola



On 19/02/2018 09:23, Christoph Wolf wrote:
> Dear all,
> 
> I have recently looked into color centers in ionic solids and I was 
> wondering if someone is familiar with a "reliable approach" to get the 
> charge states right? By that I mean the localization of a charge in 
> let's say Cl defective NaCl should have acquired an excess charge but 
> judging from postprocessing the cavity is only occupied by a fractional 
> charge and charges are spread around.
> 
> I looked at the usual suspects in the examples and the mailing list but 
> it doesn't seem to have come up recently!
> 
> Any hint is very appreciated! Have a great Monday!
> 
> Best,
> Chris
> 
> -- 
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
> 
> 
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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project