[Pw_forum] Re: LDA+U

[Taner Yildirim]

Dear  Matteo,

Thank you very much for your thesis, which will be very usefull.
I have one quick question: Don't we need to input Racah parameters
(which can be taken from atomic limits) for U?  In PWSCF, what does
U mean, an average Coulomb interaction?? What about the J???

Thanks again for your help,

Best
Taner

********************************************************************
Dr. Taner Yildirim, Ph.D. Physicist, Condensed Matter Science Group,
taner at nist.gov                     NIST Center for Neutron Research,
PHONE: 301-975-6228     National Institute of Standards & Technology
FAX  : 301-921-9847                      Gaithersburg, MD 20899-8562
Web  : http://webster.ncnr.nist.gov/staff/taner
********************************************************************

----- Original Message -----
From: "Matteo Cococcioni" <matteoc at MIT.EDU>
To: "Taner Yildirim" <taner at nist.gov>
Cc: "Eyvaz Isaev" <eyvaz_isaev at yahoo.com>; <sprokuda at dnk.ru>; "Goranka
Bilalbegovic" <goranka.bilalbegovic at zg.hinet.hr>; "Ponniah Ravindran"
<ponniah.ravindran at kjemi.uio.no>
Sent: Thursday, August 14, 2003 6:07 PM


>
> Dear all
>
> I'm sending you a copy of my PhD thesis as attachment to this message.
> The original part of it is the method to compute the Hubbard U which we
> used to study some real systems (compounds of iron). The results presented
> in my thesis are not all correct (in particular the structural
> properties of FeO) because we realized there were some
> mistakes after my defense and corrected them afterwards. Unfortunately the
> paper with the correct results is not ready yet. Anyway the method
> described in the thesis is the one we actually used.
> Let me know if you have questions or problems with LDA+U.
>
> best,
>
> Matteo
>