Dear Chris
Let me also add that you must find a correct and cost-effective
balance between a good description of point-defect properties (defects
and dopants are usually responsible for color) and of the overall DOS
(absorption transitions often involve the quantitative promotion of
Dear Nicola,
thank you for your comment, this was very helpful to get me started!
Best,
Chris
--
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
___
Pw_forum mailing list
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):
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
