Hi, To my knowledge there is no simple AND reliable way to calculate U and J (except tuning the values until agreement with experiment is reached).
F. Tran On Wed, 15 Apr 2015, delamora wrote:
Dear WIEN2k community, I am interested in evaluating the Hubbard U and sometime ago I tried; WIEN2k-Textbooks: Notes about constraint LDA calculations to determine U by G. Madsen and P. Novak (not updated) but I did not get very good results, U was very small, Now I found; Vaugier, Jiang and Biermann PRB 86, 165105 (2012) where they evaluate the Hubbard U and Hund exchange J but it seems that the programs to do this are not of public domain yet. Does anyone know if there is a simple way to evaluate these constants? Saludos Pablo de la Mora _______________________________________________ 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
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