The Exact-exchange and Hybrid functionals for correlated electrons

For the treatment of the correlated electrons, there are 3 types of functionals used: 1- The on-site exact exchange functional 2- The on-site …

DFT functionals in WIEN2k

DFT functionals in WIEN2k 1-electron equations (Kohn Sham) vary  dE/d  =0 -Z/r E xc = E x + E c : exchange-correlation energy V xc = : exchange–c…

Calculations of NMR chemical shifts in solids ( Peter Blaha )

Calculations of NMR chemical shifts in solids Peter Blaha Institute of Materials Chemistry TU Vienna, Austria.

Hybrid functionals implemented in wien2k

Presentation The hybrid functionals combine semilocal functionals with Hartree-Fock theory for the strongly correlated electrons . The hyb…

How to calculate the electronic properties with LDA+U+SO method in terminal

L(S)DA method: Band Structure  copy case.klist (case= hcp,fcc,bcc,sc) copy case.insp and enter the value of  Efermi in case.scf2 verify …

LAPW0 (generates potential) (from userguide)

lapw0  computes the total potential   as the sum of the Coulomb   and the exchange-correlation potential   using the total electron (spin) densit…

How to construct the case.klist_band file by XCrysDen for Band Structure ( Video )

This video is made by our colleague Ayoub Samie from Morroco

Born effective charge in GaN by Oleg Rubel

Wannier functions in GaAs by Oleg Rubel

Calculation of Opto-Electronic Properties of Orthorhombic Structure

This contribution is from my work of Magister's memoir.   Electronic Properties: 1. Calculation of the band structure: To calculate the…

Different parametrizations in the mBJ method

There are 4 parametrizations in the mBJ method. First parametrization: Unmodified version of Beck-Johnson Recently, Becke and Johnson15 (BJ)…