DFT+DMFT Tutorial

Note: This Tutorial uses triqs 2. There are some updates needed to run everything smoothly with triqs 3. Please visit the corresponding page. Please find the respective input files at the bottom of the page.

Welcome to the DFT+DMFT Tutorial. This is our schedule for today:

  1. Prerequisites
  2. Standard DFT
  3. The interface
  4. DFT+DMFT in CTQMC
  5. DFT+DMFT in ED
  6. Charge self-consistent DFT+DMFT in ED
DFT+DMFT flowchart

You can download the slides of the accompanying method slides here

tutorial_slides.pdf

During the tutorial you can simply copy all needed input files from the cluster. You can also download all input files for triqs2 and triqs3 here:

dftdmft_input_files.tar

The triqs3 version of the tutorial does not include the exact diagonalization stuff since it is not an official triqs application. Instead everything is done with cthyb.

The archives do not include the POTCAR file for the VASP calculation. Please include your own. We used PAW_PBE Ni 06Sep2000 and PAW_PBE O 08Apr2002.