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

1 15:25 GMT-02:00 delamora : > >> Luis, look for Hubbard Model >> >> NaCl U2 >> >> Pablo >> -- >> *De:* Wien en nombre de Luis >> Ogando >> *Enviado:* lunes, 21 de noviembre de 2016 11:00:23 a. m. &g

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

en mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> en nombre de Luis Ogando mailto:lcoda...@gmail.com>> *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,

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

> > Pablo > -- > *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, > &g

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

Luis, look for Hubbard Model NaCl U2 Pablo 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

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, Luis

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

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

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-Fock method, which is (partially) free of self-interaction error. The SIE with LDA/GGA is particularly

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

DMFT trying to model? Cheers Pablo de la Mora De: Wien en nombre de delamora Enviado: martes, 25 de octubre 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

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

...@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-Fock method, which is (partially) free of self-interaction error. The SIE with LDA

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

list for WIEN2k users Subject: [Wien] Hartree-Fock and the Hubbard Model 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 exchange? If this is the

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

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 exchange? If this is the c

[Wien] Hartree-Fock and the Hubbard Model

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 exchange? If this is the case then it can be better calculated exact-exchange functionals (1,