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Ab initio Calculations Using Wien2k Code

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Wien2k
Analysis and Interpretation
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Wien2k
Analysis and Interpretation
About template

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mBJ Calculation

[Wien] mBJ+SOC

Geometrical optimization

[Wien] Steps to perform volume optimization of orthorhombic structure

Phonon Calculations

How to calculate the Phonon Band Structure using the Phonopy code

Phonon Calculations

How to install Phonopy Code to calculate Phonon and Thermal properties

Doping and Alloying Calculations

How to determine all the different configurations when doing alloying or doping

Non Bulk Structures

How to create the structure of 14 atom nanoparticle

Polarization Calculations

Tutorial 5: Weyl points characterization in TaAs

Polarization Calculations

Tutorial 4: Polarization in GaN

Polarization Calculations

Tutorial 3: Non orthogonal lattice vectors

Pressure and Temperature Effect

How to study the effect of pressure on lattice parameters of orthorhombic structure based on the Murnagham equation

mBJ Calculation

[Wien] mBJ+SOC

Geometrical optimization

[Wien] Steps to perform volume optimization of orthorhombic structure

Phonon Calculations

How to calculate the Phonon Band Structure using the Phonopy code

Phonon Calculations

How to install Phonopy Code to calculate Phonon and Thermal properties

HomeDFT-DMFT CalculationsDynamical mean-field theory (DMFT)

Dynamical mean-field theory (DMFT)

Abderrahmane Al jazairi 18:27:00

http://susi.theochem.tuwien.ac.at/events/ws2017/notes/Tomczak_DMFT.pdf

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DFT-DMFT Calculations

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Introduction to Dynamical Mean-Field Theory
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An overview of the DMFT method as implemented within eDMFT code interfaced with wien2k code

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My name is Dr Abderrahmane Reggad. I'm a 54 year old and I am a researcher in materials' sciences.
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