TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials

TL;DR

TRIQS/DFTTools is a software package that integrates density functional theory with dynamical mean-field theory for realistic materials simulations, offering tools for Wannier functions, self-consistency, and post-processing.

Contribution

It provides a new, flexible interface connecting TRIQS with various DFT codes, enabling efficient DFT+DMFT calculations for correlated materials.

Findings

Efficient implementation of DFT+DMFT calculations.

Fully charge self-consistent interface with Wien2k.

Tools for band structure and transport property analysis.

Abstract

We present the TRIQS/DFTTools package, an application based on the TRIQS library that connects this toolbox to realistic materials calculations based on density functional theory (DFT). In particular, TRIQS/DFTTools together with TRIQS allows an efficient implementation of DFT plus dynamical mean-field theory (DMFT) calculations. It supplies tools and methods to construct Wannier functions and to perform the DMFT self-consistency cycle in this basis set. Post-processing tools, such as band-structure plotting or the calculation of transport properties are also implemented. The package comes with a fully charge self-consistent interface to the Wien2k band structure code, as well as a generic interface that allows to use TRIQS/DFTTools together with a large variety of DFT codes. It is distributed under the GNU General Public License (GPLv3).