Perhaps do a google search for correlated materials. For example, maybe the following references are of interest: (Section 1. LDA+U vs Hartree-Fock and Exact Exchange) (The LDA+U Approach: A Simple Hubbard Correction for Correlated Ground States)

On 11/22/2016 3:28 AM, Luis Ogando wrote:
   Thank you Pablo !
I am looking for something introductory like wikipedia. Do you have some reference "in this direction" ?
   All the best,

2016-11-21 15:25 GMT-02:00 delamora < <>>:

    Luis, look for Hubbard Model

    NaCl U2


    *De:* Wien <
    <>> en nombre de
    Luis Ogando < <>>
    *Enviado:* lunes, 21 de noviembre de 2016 11:00:23 a. m.
    *Para:* A Mailing list for WIEN2k users
    *Asunto:* Re: [Wien] Hartree-Fock and the Hubbard Model
    Dear Prof. Tran,

       I would like to read more about this subject, but,
    unfortunately, your link gave me a message like : " Wikipedia does
    not have an article with this exact name. "
       Please*,* could you suggest another non-specialist reference
    like wikipedia ?
       Thank you,

    2016-11-20 13:28 GMT-02:00 <


        DFT+U is a cheap but rather rough approximation of HF.
        Beside this, there is also the difference that in DFT+U, the
        operator is attenuated in order to account for the screening
        due to
        correlation. In HF, no correlation is included.
        In hybrids, the screening is included by using only ~25% of HF
        (and there is also correlation coming from a LDA/GGA
        correlation term).

        Hybrid, onsite-hybrid and DFT+U are more or less the same,
        since all of them are one-electron methods and mix HF with
        As Karel said, they are better than LDA/GGA, but can not reproduce
        the experimental observations that are beyond the one-electron
        DMFT is better since it is a beyond one-electrons method.

        Read that:


            On Wed, 16 Nov 2016, delamora wrote:

            Dear Fabien Tran and Karel Vyborny,

            Thanks for your comments.

            What I want to know is if the Hartree Fock exchange is
            what the Hubbard U is
            trying to model

            What I know is that for strong intraatomic repulsion, 3d
            and 4f, the Hubbard
            U gives good results, although the U is a parameter.

            But for intermediate intraatomic repulsion, 4d, 5d, 5f
            then more expensive
            methods are needed, such as DMFT

            So, if this is the case that the Hartree Fock exchange is
            what the Hubbard U
            is trying to model then the hybrid functionals would do a
            better job.

            So, my question is; What are the Hubbard U and DMFT trying
            to model?


                      Pablo de la Mora

Wien mailing list

Reply via email to