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Ab initio Calculations Using Wien2k Code

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Calculating the band gap using tb-mbj and the full hybrid method YS-PBE0 mBJ Calculation

Calculating the band gap using tb-mbj and the full hybrid method YS-PBE0

Abderrahmane Al jazairi 16:55:00

We will take the example of MgO Reference   http://susi.theochem.tuwien.ac.at/events/ws2017/notes/tutorial-mBJ-hybrid-DFT.pdf    -----------…

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gap with hybrid functional (wien mailing list) Wien mailing list

gap with hybrid functional (wien mailing list)

Abderrahmane Al jazairi 12:46:00

abdel Mar..   Wed, 18 Sep 2013 08:52:06 -0700 dear Wien2k community, i'm interested on the calculation of gap for 4f materials with hybrid…

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The Exact-exchange and Hybrid functionals for correlated electrons Hybrid-dft calculations

The Exact-exchange and Hybrid functionals for correlated electrons

Abderrahmane Al jazairi 22:53:00

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 …

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Hybrid functionals implemented in wien2k Wien2k

Hybrid functionals implemented in wien2k

Abderrahmane Al jazairi 20:57:00

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

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Hybrid-DFT calculation using YS-PBE0 method Tutorials

Hybrid-DFT calculation using YS-PBE0 method

Abderrahmane Al jazairi 22:33:00

From the exercise 05 : http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf To do an hybrid-dft calculatio…

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