some comparison of LDA, HF and B3LYP is found in O. E. Kvyatkovski Ab Initio Calculations of Born Charges in Ferroelectrics with a Perovskite Structure Physics of the Solid State, 2009, Vol. 51, No. 4, pp. 797–80
Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [laurence.ma...@gmail.com] Gesendet: Montag, 10. August 2020 23:00 An: A Mailing list for WIEN2k users Betreff: [Wien] Born charges with hybrids? Has anyone run across calculations of Born charges using hybrids (e.g. HSE)? Maybe they are buried somewhere, or this is just not an area people have worked on.... (N.B., I do not mean Born charge calculations with Wien2k & hybrids.) -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu<http://www.numis.northwestern.edu/> Corrosion in 4D: www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI> Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi _______________________________________________ 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
