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

Markus Aichhorn, Leonid Pourovskii, Priyanka Seth, Veronica Vildosola, Manuel Zingl, Oleg Peil, Xiaoyu Deng, Jernej Mravlje, Gernot J. Kraberger, Cyril Martins, Michel Ferrero, Olivier Parcollet

Research output: Contribution to journalArticlepeer-review


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).
Original languageEnglish
Pages (from-to)200-208
JournalComputer Physics Communications
Publication statusPublished - 5 Apr 2016

Fields of Expertise

  • Advanced Materials Science

Treatment code (Nähere Zuordnung)

  • Theoretical
  • Basic - Fundamental (Grundlagenforschung)


  • NAWI Graz


Dive into the research topics of 'TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials'. Together they form a unique fingerprint.

Cite this