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

Published: 26 May 2016| Version 1 | DOI: 10.17632/p2nfm8srh2.1
Contributors:
Markus Aichhorn,
Leonid Pourovskii,
Priyanka Seth,
Veronica Vildosola,
Manuel Zingl,
Oleg E. Peil,
Xiaoyu Deng,
Jernej Mravlje,
Gernot J. Kraberger,
Cyril Martins,
Michel Ferrero,
Olivier Parcollet

Description

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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Natural Sciences

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