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

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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Submitted on : Monday, November 23, 2015 - 2:48:34 PM
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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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