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 Kraberger; Cyril Martins; Michel Ferrero; Olivier Parcollet

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

1 Department of Theoretical Physics [Graz]

2 CPHT - Centre de Physique Théorique [Palaiseau]

3 CDF - Collège de France

4 IPHT - Institut de Physique Théorique - UMR CNRS 3681

5 University of Geneva [Switzerland]

6 RU - Rutgers, The State University of New Jersey [New Brunswick]

7 Josef Stefan Institute

8 Systèmes étendus et magnétisme (SEM)

LCPQ - Laboratoire de Chimie et Physique Quantiques

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).

Document type :

Journal articles

Domain :

Physics [physics]

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https://hal-cea.archives-ouvertes.fr/cea-01232421
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1511.01302v2.pdf

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