Re: [Wien] Hartree-Fock and the Hubbard Model

2016-11-22 Thread Gavin Abo
*De:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> en nombre de Luis Ogando <lcoda...@gmail.com <mailto:lcoda...@gmail.com>> *Enviado:* lunes, 21 de noviembre de 2016 11:00:23 a. m. *Para:* A Mailing list for

Re: [Wien] Hartree-Fock and the Hubbard Model

2016-11-22 Thread Luis Ogando
Cl U2 > > Pablo > -- > *De:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Luis > Ogando <lcoda...@gmail.com> > *Enviado:* lunes, 21 de noviembre de 2016 11:00:23 a. m. > *Para:* A Mailing list for WIEN2k users > *As

Re: [Wien] Hartree-Fock and the Hubbard Model

2016-11-21 Thread Luis Ogando
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, Luis

Re: [Wien] Hartree-Fock and the Hubbard Model

2016-11-20 Thread tran
Hi, DFT+U is a cheap but rather rough approximation of HF. Beside this, there is also the difference that in DFT+U, the Coulomb 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

Re: [Wien] Hartree-Fock and the Hubbard Model

2016-11-20 Thread Karel Vyborny
de 2016 11:05:08 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Hartree-Fock and the Hubbard Model   Este remitente no superó nuestras comprobaciones de detección de fraude y e s posible que no sea quien parece ser. Obtenga información acerca de la sup lantación de identidad. Co

Re: [Wien] Hartree-Fock and the Hubbard Model

2016-11-16 Thread delamora
De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at> Enviado: martes, 25 de octubre de 2016 02:25:25 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Hartree-Fock and the Hubbard Model Hi, all these methods are some

Re: [Wien] Hartree-Fock and the Hubbard Model

2016-10-25 Thread delamora
oun...@zeus.theochem.tuwien.ac.at> en nombre de t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at> Enviado: martes, 25 de octubre de 2016 02:25:25 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Hartree-Fock and the Hubbard Model Hi, all these methods are somehow based on the Hartree

Re: [Wien] Hartree-Fock and the Hubbard Model

2016-10-25 Thread tran
Hi, all these methods are somehow based on the Hartree-Fock method, which is (partially) free of self-interaction error. The SIE with LDA/GGA is particularly large for localized d or f electrons, such that LDA/GGA don't work well with these systems. The onsite LDA+U and onsite hybrid are by far

Re: [Wien] Hartree-Fock and the Hubbard Model

2016-10-25 Thread Alessandro Fortunelli
no it's Coulomb repulsion (diagonal) Al delamora ha scritto: Dear WIEN2k community, From what I understand the Hubbard Model is to calculate the electronic repulsion inside the orbitals, specially in the 3d and 4f. Is it an approximation for the Hartree Fock