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 E Peil (5) , Xiaoyu Deng (6) , Jernej Mravlje (7) , Gernot J Kraberger (1) , Cyril Martins (8) , Michel Ferrero (2, 3) , Olivier Parcollet (4)

1 Department of Theoretical Physics [Graz]
2 CPHT - Centre de Physique Théorique [Palaiseau]
3 Collège de France - Chaire Physique de la matière condensée (A. Georges)
4 IPHT - Institut de Physique Théorique - UMR CNRS 3681
5 UNIGE - Université de Genève = University of Geneva
6 RU - Rutgers, The State University of New Jersey [New Brunswick]
7 IJS - Jozef Stefan Institute [Ljubljana]
8 SEM - Systèmes étendus et magnétisme (LCPQ)

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).

Domaines: Physique [physics]

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, 2016, 204, pp.200-208. ⟨10.1016/j.cpc.2016.03.014⟩. ⟨cea-01232421⟩