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Journal articles
TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials
Markus Aichhorn
1
Leonid Pourovskii
2, 3
Priyanka Seth
4, 2
Veronica Vildosola
Manuel Zingl
1
Oleg Peil
5
Xiaoyu Deng
6
Jernej Mravlje
7
Gernot Kraberger
1
Cyril Martins
8
Michel Ferrero
2, 3
Olivier Parcollet
4, *
*
Corresponding author
Markus Aichhorn 1
Author
Leonid Pourovskii 2, 3
Author
Priyanka Seth 4, 2
Author
Veronica Vildosola
Author
Gernot J Kraberger 1
Author
Cyril Martins 8
Author
Michel Ferrero 2, 3
Author IdHAL : michel-ferrero ORCID : https://orcid.org/0000-0003-1882-2881
Olivier Parcollet 4
Correspondent author
1
Department of Theoretical Physics [Graz] (8010 Graz, Universitätsplatz 5 - Austria)
- Institute of Physics [Graz] (Austria)
- University of Graz (Universitätsplatz 3 A - 8010 Graz - Austria)
2
CPHT - Centre de Physique Théorique [Palaiseau] (Ecole Polytechnique 91128 Palaiseau cedex - France)
- CNRS - Centre National de la Recherche Scientifique : UMR7644 (France)
- X - École polytechnique (École polytechnique, 91128 Palaiseau Cedex - France)
3
Chaire Physique de la matière condensée (A. Georges) (11 place Marcelin Berthelot
75005 PARIS - France)
4
IPHT - Institut de Physique Théorique - UMR CNRS 3681 (Institut de Physique Théorique
Orme des Merisiers batiment 774 Point courrier 136 CEA/DSM/IPhT
CEA/Saclay
F-91191 Gif-sur-Yvette Cedex - France)
- CEA - Commissariat à l'énergie atomique et aux énergies alternatives : DRF/IPHT (Centre de Saclay Centre de Grenoble Centre de Cadarache etc - France)
- Université Paris-Saclay (Espace Technologique, Bat. Discovery - RD 128 - 2e ét., 91190 Saint-Aubin - France)
- CNRS - Centre National de la Recherche Scientifique : UMR 3681 (France)
5
University of Geneva [Switzerland] (Bd du Pont-d'Arve 40, CH-1211 Geneva 4 - Switzerland)
6
RU - Rutgers, The State University of New Jersey [New Brunswick] (57 US Highway 1, New Brunswick, NJ 08901-8554 - United States)
- Rutgers - Rutgers University System (Camden, Newark, New Brunswick, New Jersey - United States)
8
SEM - Systèmes étendus et magnétisme (LCPQ) (Laboratoire de Chimie et Physique Quantiques - UMR5626
Université Paul Sabatier
Bat. 3R1b4
118 route de Narbonne
31062 Toulouse Cedex 09 - France)
- LCPQ - Laboratoire de Chimie et Physique Quantiques (118 Route de Narbonne Bât. 3R1 b4 Toulouse 31062 Toulouse cedex 9 - France)
- IRSAMC - Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes : UMR5626 (UPS - IRSAMC. - Bat. IIIr1-B4. - 118 route de Narbonne 31062 Toulouse cedex - France)
- INSA Toulouse - Institut National des Sciences Appliquées - Toulouse (135, avenue de Rangueil - 31077 Toulouse cedex 4 - France)
- CNRS - Centre National de la Recherche Scientifique : FR2568 (France)
- UT3 - Université Toulouse III - Paul Sabatier (118 route de Narbonne - 31062 Toulouse - France)
- Université Fédérale Toulouse Midi-Pyrénées (41 Allée Jules Guesde, 31000 Toulouse - France)
- IRSAMC - Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes : UMR5626 (UPS - IRSAMC. - Bat. IIIr1-B4. - 118 route de Narbonne 31062 Toulouse cedex - France)
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).
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Journal articles
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https://hal-cea.archives-ouvertes.fr/cea-01232421
Contributor : Emmanuelle de Laborderie Connect in order to contact the contributor
Submitted on : Monday, November 23, 2015 - 2:48:34 PM
Last modification on : Wednesday, October 20, 2021 - 12:14:50 AM
Long-term archiving on: : Wednesday, February 24, 2016 - 12:40:51 PM
Contributor : Emmanuelle de Laborderie Connect in order to contact the contributor
Submitted on : Monday, November 23, 2015 - 2:48:34 PM
Last modification on : Wednesday, October 20, 2021 - 12:14:50 AM
Long-term archiving on: : Wednesday, February 24, 2016 - 12:40:51 PM
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1511.01302v2.pdf
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Identifiers
- HAL Id : cea-01232421, version 1
- ARXIV : 1511.01302
- DOI : 10.1016/j.cpc.2016.03.014
Collections
CEA | CNRS | X | X-CPHT | CDF | DSM-IPHT | LCPQ_SEM | IRSAMC | CEA-UPSAY | CEA-DRF | X-DEP-PHYS | UNIV-TLSE3 | INSA-TOULOUSE | LCPQ | INC-CNRS | PSL | GS-MATHEMATIQUES
Citation
Markus Aichhorn, Leonid Pourovskii, Priyanka Seth, Veronica Vildosola, Manuel Zingl, et al.. TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials. Computer Physics Communications, Elsevier, 2016, 204, pp.200-208. ⟨10.1016/j.cpc.2016.03.014⟩. ⟨cea-01232421⟩
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