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

MARKUS AICHHORN; LEONID POUROVSKII; PRIYANKA SETH; VERONICA LAURA VILDOSOLA; MANUEL ZINGL; OLEG E. PEIL; XIAOYU DENG; JERNEJ MRAVLJE; GERNOT J. KRABERGER; CYRIL MARTINS; MICHEL FERRERO; OLIVIER PARCOLLET

COMPUTER PHYSICS COMMUNICATIONS

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2016 vol. 204 p. 200 - 208

0010-4655

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)