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). Program summaryProgram title: TRIQS/DFTToolsProject homepage:https://triqs.ipht.cnrs.fr/applications/dft_toolsCatalogue identifier: AFAF_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AFAF_v1_0.htmlProgram obtainable from: CPC Program Library, Queen’s University, Belfast, N. IrelandLicensing provisions: GNU General Public License, version 3npNo. of lines in distributed program, including test data, etc.: 164018No. of bytes in distributed program, including test data, etc.: 4916969Distribution format: tar.gzProgramming language: Fortran/Python.Computer: Any architecture with suitable compilers including PCs and clusters.Operating system: Unix, Linux, OSX.RAM: Highly problem dependentClassification: 6.5, 7.3, 7.7, 7.9.External routines: TRIQS, cmakeNature 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.
Highlights
Introduction and motivationWhen describing the physical and chemical properties of crystalline materials, there is a standard method that is used with great success for a large variety of systems: density functional theory (DFT)
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 this paper we present version 1.3 of the TRIQS/DFTTools application, which is based on the TRIQS library [21]
Summary
When describing the physical and chemical properties of crystalline materials, there is a standard method that is used with great success for a large variety of systems: density functional theory (DFT). In this paper we present version 1.3 of the TRIQS/DFTTools application, which is based on the TRIQS library [21] The purpose of this application is to provide a complete set of tools to perform fully charge self-consistent ab initio calculations for correlated materials, and it enables researchers in the field of correlated materials to do these calculations without dedicating time to code their own implementation. After performing a DFT calculation, the Kohn–Sham orbitals are used to construct localised Wannier orbitals, and all required information is converted into an hdf file This file is used by the Python modules of TRIQS/DFTTools to perform the DMFT calculation. The fully charge self-consistent loop can be closed by taking the interacting density matrix and using it to recalculate the ground state density of the crystal in Wien2k This leads to a new Kohn–Sham exchange–correlation potential, and to new orbitals. Depending on the method of solution of the Anderson impurity problem within the DMFT loop, the user may need to perform analytic continuation of the self-energy in order to use these tools.
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