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

Published: 26 May 2016 | Version 1 | DOI: 10.17632/p2nfm8srh2.1

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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

Cite this article

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, TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials, August 2016, Volume 204, Pages 200-208, ISSN 00104655, http://dx.doi.org/10.1016/j.cpc.2016.03.014

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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