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 localized electrons to DOS maxima rather then to band extrema). There is a nice and very friendly review written by Cristiana Di Valentin and Gianfranco Pacchioni,
Acc. Chem. Res. 2014, 47, 3233 which suggests the usage of EXX functionals and (where suitable) the implementation of the "post calculation" machinery of transition levels to estimate the optical an thermodynamical positions of defect/dopant levels within the semiconductor/insulator band gap. HTH Giuseppe Quoting Christoph Wolf <wolf.christoph@qns.science>: > 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 GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: <giuseppe.matti...@ism.cnr.it> _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum