%0 Journal Article %T TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials %+ Department of Theoretical Physics [Graz] %+ Centre de Physique Théorique [Palaiseau] (CPHT) %+ Collège de France - Chaire Physique de la matière condensée (A. Georges) %+ Institut de Physique Théorique - UMR CNRS 3681 (IPHT) %+ Université de Genève = University of Geneva (UNIGE) %+ Rutgers, The State University of New Jersey [New Brunswick] (RU) %+ Jozef Stefan Institute [Ljubljana] (IJS) %+ Systèmes étendus et magnétisme (LCPQ) (SEM) %A Aichhorn, Markus %A Pourovskii, Leonid %A Seth, Priyanka %A Vildosola, Veronica %A Zingl, Manuel %A Peil, Oleg, E %A Deng, Xiaoyu %A Mravlje, Jernej %A Kraberger, Gernot, J %A Martins, Cyril %A Ferrero, Michel %A Parcollet, Olivier %< avec comité de lecture %Z t15/204 %@ 0010-4655 %J Computer Physics Communications %I Elsevier %V 204 %P 200–208 %8 2016-07 %D 2016 %Z 1511.01302 %R 10.1016/j.cpc.2016.03.014 %Z Physics [physics]Journal articles %X 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). %G English %2 https://cea.hal.science/cea-01232421/document %2 https://cea.hal.science/cea-01232421/file/1511.01302v2.pdf %L cea-01232421 %U https://cea.hal.science/cea-01232421 %~ CEA %~ X %~ UNIV-TLSE3 %~ IRSAMC %~ LCPQ %~ CNRS %~ CDF %~ X-CPHT %~ X-DEP %~ X-DEP-PHYS %~ OPENAIRE %~ LCPQ_SEM %~ DSM-IPHT %~ INC-CNRS %~ CEA-UPSAY %~ PSL %~ UNIV-PARIS-SACLAY %~ CEA-UPSAY-SACLAY %~ X-SACLAY %~ CEA-DRF %~ CDF-PSL %~ GS-MATHEMATIQUES %~ GS-PHYSIQUE %~ UNIV-UT3 %~ UT3-INP %~ UT3-TOULOUSEINP %~ TEST2-HALCNRS