[Wien] Choice of Coulomb Energy

Elias Assmann elias.assmann at gmail.com
Thu Jun 20 13:38:58 CEST 2013


On 06/17/2013 03:53 PM, Laurence Marks wrote:
> N.B., personally I consider LDA+U to be relatively obsolete and would
> always use the on-site -eece as a more general method. You calibrate
> this via a reference, in my opinion.

I do not have any experience with ‘-eece’ myself, so I am curious: isn't 
it true that you have to select a HF fraction ‘alpha’ in this case? 
Where do you get that from?  Seems to me you are exchanging one 
adjustable parameter for another one.

	Elias



More information about the Wien mailing list