DMFTwDFT documentation

DMFTwDFT is an open-source, user-friendly framework to calculate electronic, vibrational and elastic properties in strongly correlated materials (SCM) using beyond-DFT methods such as DFT+U, DFT+Hybrids and DFT+DMFT (Dynamical Mean Field Theory) with a variety of different DFT codes. Currently VASP, Siesta and Quantum Espresso (through Aiida) are supported.

Overview

DMFTwDFT offers the following:

  1. DMFT has been one of the most successful methods treating many-body fluctuations, by including dynamical but local correlations beyond the static DFT exchange-correlation functional. We provide a DMFT package, DMFTwDFT, interfaced with the Wannier90 code for its efficient extension to various free-licensed DFT codes.

  2. We provide the library mode to link the module for computing a DMFT density matrix and updating a charge density within the DFT loops without modifying any DFT source codes significantly.

  3. We provide a flexible Python-based interface that does not rely much on extensive user experience or specific parameters to perform the DFT+DMFT calculations of strongly correlated materials.

  4. To test and check our implementation, we computed the density of states and the band structure of well-known correlated materials, namely \(LaNiO_{3}\), \(SrVO_{3}\), and \(NiO\). The obtained results are compared to those obtained from other DFT+DMFT implementations.

  5. In the next release, we envision implementing force calculations which will help us to perform phonon calculations in strongly correlated materials, and also implementing the ab-initio Hubbard U calculation using the linear response approach developed by Cococcioni et al.

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

  1. DMFT.py - Performs the DFT and DMFT calculations.

  2. postDMFT.py - Performs post-processing including analytic contiuation, density of states and band structures.

The /scripts directory contains several utility scripts.

Table of Contents

Indices and tables