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 …
Read moreDFT 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…
Read moreCalculations of NMR chemical shifts in solids Peter Blaha Institute of Materials Chemistry TU Vienna, Austria.
Read morePresentation The hybrid functionals combine semilocal functionals with Hartree-Fock theory for the strongly correlated electrons . The hyb…
Read moreL(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 …
Read morelapw0 computes the total potential as the sum of the Coulomb and the exchange-correlation potential using the total electron (spin) densit…
Read moreThis video is made by our colleague Ayoub Samie from Morroco
Read moreHello, my name is Dr Abderrahmane Reggad. I'm a 53 year old and I am a researcher in materials' sciences.
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