[Pw_forum] Color centers and charge states

Christoph Wolf wolf.christoph at qns.science
Mon Feb 19 09:23:01 CET 2018

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!


Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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