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

Published: 26 May 2016 | Version 1 | DOI: 10.17632/p2nfm8srh2.1
Contributor(s):
  • Markus Aichhorn,
    Markus Aichhorn
    Graz University of Technology Institute of Theoretical and Computational Physics
  • Leonid Pourovskii,
    Leonid Pourovskii
    Centre de Physique Théorique, École Polytechnique, CNRS, Université Paris-Saclay
  • Priyanka Seth,
    Priyanka Seth
    Centre de Physique Théorique, École Polytechnique, CNRS, Université Paris-Saclay
  • Veronica Vildosola,
    Veronica Vildosola
    Departamento de Física de la Materia Condensada, GIyA, CNEA
  • Manuel Zingl,
    Manuel Zingl
    Graz University of Technology Institute of Theoretical and Computational Physics
  • Oleg E. Peil,
    Oleg E. Peil
    Department of Quantum Matter Physics, University of Geneva
  • Xiaoyu Deng,
    Physics and Astronomy
    Rutgers University Department of Physics and Astronomy
  • Jernej Mravlje,
    Jernej Mravlje
    Jozef Stefan Institute
  • Gernot J. Kraberger,
    Gernot J. Kraberger
    Graz University of Technology Institute of Theoretical and Computational Physics
  • Cyril Martins,
    Cyril Martins
    Laboratoire de Chimie et Physique Quantiques, UMR 5626, IRSAMC, CNRS et Université de Toulouse (UPS)
  • Michel Ferrero,
    Michel Ferrero
    Centre de Physique Théorique, École Polytechnique, CNRS, Université Paris-Saclay
  • Olivier Parcollet
    Physics and Astronomy
    Institut de Physique Théorique (IPhT), CEA

Description of this data

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).

Experiment data files

peer reviewed

This data is associated with the following peer reviewed publication:

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

Published in: Computer Physics Communications

Latest version

  • Version 1

    2016-05-26

    Published: 2016-05-26

    DOI: 10.17632/p2nfm8srh2.1

    Cite this dataset

    Aichhorn, Markus; Pourovskii, Leonid; Seth, Priyanka; Vildosola, Veronica; Zingl, Manuel; Peil, Oleg E.; Deng, Xiaoyu; Mravlje, Jernej; Kraberger, Gernot J.; Martins, Cyril; Ferrero, Michel; Parcollet, Olivier (2016), “TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials”, Mendeley Data, v1 http://dx.doi.org/10.17632/p2nfm8srh2.1

Categories

Natural Sciences

Licence

GPLv3 Learn more

The files associated with this dataset are licensed under a GNU Public License Version 3 licence.

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The GNU General Public License is a free, copyleft license for software and other kinds of works.

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