[Wien] determining U and J in LDA+U

Ali Afshar afshar_130 at yahoo.com
Sat Dec 18 05:25:04 CET 2004


Dear wien users,

Hello.I want to apply the LDA+U method to a number of lanthanide metallic compounds. Could somebody please write me how I can choose (or calculate) the suitable values of U and J for each compound? Thank you very much.

Ali Afshar.



		
---------------------------------
Do you Yahoo!?
 Meet the all-new My Yahoo! – Try it today! 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20041218/3bbe3c27/attachment.html


More information about the Wien mailing list