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Journal articles
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).
Cited literature [38 references]
https://hal-cea.archives-ouvertes.fr/cea-01232421
Contributor : Emmanuelle de Laborderie <>
Submitted on : Monday, November 23, 2015 - 2:48:34 PM
Last modification on : Wednesday, October 14, 2020 - 4:08:52 AM
Long-term archiving on: : Wednesday, February 24, 2016 - 12:40:51 PM
Contributor : Emmanuelle de Laborderie <>
Submitted on : Monday, November 23, 2015 - 2:48:34 PM
Last modification on : Wednesday, October 14, 2020 - 4:08:52 AM
Long-term archiving on: : Wednesday, February 24, 2016 - 12:40:51 PM
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1511.01302v2.pdf
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