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

Published: 26-05-2016| Version 1 | DOI: 10.17632/p2nfm8srh2.1
Markus Aichhorn,
Leonid Pourovskii,
Priyanka Seth,
Veronica Vildosola,
Manuel Zingl,
Oleg E. Peil,
Xiaoyu Deng,
Jernej Mravlje,
Gernot J. Kraberger,
Cyril Martins,
Michel Ferrero,
Olivier Parcollet


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).