Tutorials

These tutorials provide an overview about typical workflows to perform DFT+DMFT calculations with solid_dmft. The tutorials are sorted by complexity and introduce one after another more available features.

Note

The tutorials are run with the 3.1.x branch of triqs. Please use the 3.1.x branch for triqs and all applications to reproduce the results shown here.

Short description of the tutorials linked below:

1. Typical one-shot (OS) DMFT calculation based on prepared hdf5 archive for SrVO3

2. Full charge self-consistent (CSC) DFT+DMFT calculation using the PLO formalism with Vasp for PrNiO3

3. Full CSC DFT+DMFT calculation using w90 in combination with Quantum Espresso utilizing the lighter HubbardI solver

4. OS magnetic DMFT calculation for NdNiO2 in a large energy window for 5 d orbitals

5. Postprocessing: plot the spectral function after a DFT+DMFT calculation

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• 1. OS with QE/W90 and cthyb: SrVO3 MIT
  • 1. Starting out with DMFT
  • 2. Looking at the Metal-Insulator Transition
  • 3. Refining the diagram
  • 4. Plotting the spectral function
  • 5 Visualizing the MIT
• 2. CSC with VASP PLOs: charge order in PrNiO3
  • 1. Running the initial scf DFT calculation
  • 2. Running the CSC DMFT calculations
  • 3. Plotting the results: observables
  • 4. Plotting the results: the Legendre Green’s function
  • 5. Next steps to try
• 3. CSC with QE/W90 and HubbardI: total energy in Ce2O3
  • 1. Input file preparation
  • 2. Running DFT+DMFT
  • 3. Non-interacting Hamiltonian and convergence analysis
• 4. OS with VASP/PLOs and cthyb: AFM state of NdNiO2
  • 1. Run DFT
  • 2. Creating the hdf5 archive / DMFT input
  • 3. Running the AFM calculation
  • 5. Multiplet analysis
• 5. Plotting the spectral function
  • 1. Configuration
  • 2. Run and Plotting