DFT Tutorials

For now, I use primarily VASP and Quantum Espresso for DFT calculations. The tutorials below show how to compute the electron band structure and phonon (vibrational) modes of bulk MoS\(_2\) in both VASP and Quantum Espresso.

Github repo with tutorial files.

• VASP
  • Band structure
  • Phonon calculations
  • GW calculations and band structure
• Quantum Espresso
  • Band structure
  • Phonon calculations