DMFTwDFT3 Documentation

DMFTwDFT is an open-source, user-friendly framework to calculate properties of strongly correlated materials (SCM) using DFT+DMFT (Dynamical Mean Field Theory) with a variety of different DFT codes. Currently supports VASP, Siesta, and Quantum Espresso.

Overview

DMFTwDFT offers the following:

  1. DMFT has been one of the most successful methods treating many-body fluctuations by including dynamical, local correlations beyond the static DFT exchange-correlation functional. DMFTwDFT is interfaced with Wannier90 for extension to several DFT codes.

  2. A flexible Python-based interface reduces the amount of user experience and parameter tuning required to perform DFT+DMFT calculations of strongly correlated materials.

  3. The implementation has been tested with density of states and band structure calculations for correlated materials including \(LaNiO_{3}\), \(SrVO_{3}\), and \(NiO\).

  4. The library mode links the module for computing a DMFT density matrix and updating a charge density within DFT loops without significant DFT source-code changes to enable full-charge self-consistent DFT+DMFT calculations.

DMFTwDFT consists of two main scripts to perform DFT+DMFT calculations:

  • DMFT.py: performs DFT and DMFT calculations.

  • postDMFT.py: performs post-processing including analytic continuation, density of states, and band structures.

The utilities directory contains optional helper scripts for plotting, analysis, and debugging.

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