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

• Published in: Computer physics communications Vol. 204; pp. 200 - 208
• Main Authors: Aichhorn, Markus, Pourovskii, Leonid, Seth, Priyanka, Vildosola, Veronica, Zingl, Manuel, Peil, Oleg E., Deng, Xiaoyu, Mravlje, Jernej, Kraberger, Gernot J., Martins, Cyril, Ferrero, Michel, Parcollet, Olivier
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.07.2016; Elsevier
• Subjects: ab-initio calculations; Dynamical mean-field theory; Many-body physics; Physics; Strongly-correlated electrons; Strongly-correlated electrons; Dynamical mean-field theory; Many-body physics; ab-initio calculations
• ISSN: 0010-4655; 1879-2944
• DOI: 10.1016/j.cpc.2016.03.014

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). Program title: TRIQS/DFTTools Project homepage:https://triqs.ipht.cnrs.fr/applications/dft_tools Catalogue identifier: AFAF_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AFAF_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3np No. of lines in distributed program, including test data, etc.: 164018 No. of bytes in distributed program, including test data, etc.: 4916969 Distribution format: tar.gz Programming language: Fortran/Python. Computer: Any architecture with suitable compilers including PCs and clusters. Operating system: Unix, Linux, OSX. RAM: Highly problem dependent Classification: 6.5, 7.3, 7.7, 7.9. External routines: TRIQS, cmake Nature of problem: Setting up state-of-the-art methods for an ab initio description of correlated systems from scratch requires a lot of code development. In order to make these calculations possible for a larger community there is need for high-level methods that allow the construction of DFT+DMFT calculations in a modular and efficient way. Solution method: We present a Fortran/Python open-source computational library that provides high-level abstractions and modules for the combination of DFT with many-body methods, in particular the dynamical mean-field theory. It allows the user to perform fully-fledged DFT+DMFT calculations using simple and short Python scripts. Running time: Tests take less than a minute; otherwise highly problem dependent.