[Wien] Need your help
Dear Professor Blaha and all other members I posted this yesterday also but got no response, so posted it again, please I need the answer for the following question I am using the Wien2k code to calculate the imaginary part of the complex dielectric function has certain limitations: the local field effects are neglected, phonon contributions to the optical spectra band gap and excitonic effects are not taken into account. But how i can comment the accuracy (reasonability) of the obtained optical spectra. with best regards sikander ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Exchange-holes
http://scitation.aip.org/content/aip/journal/jcp/140/18/10.1063/1.4869598 On Thu, 11 Jun 2015, Tuan Vu wrote: Dear Professor Blaha and wien2k community, I just working in MBJ and read Exchange holes in inhomogeneous systems: A coordinate-space model A. D. Becke and M. R. Roussel Phys. Rev. A 39, 3761 – Published 1 April 1989 Can explain me what's mean exchange-holes? It's hard to understand. with regards, Tuan Vu ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
