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

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• 作者：Markus Aichhorn^a ; ^{aichhorn@tugraz.at" class="auth_mail" title="E-mail the corresponding author} ; Leonid Pourovskii^b ; ^c ; ^{leonid@cpht.polytechnique.fr" class="auth_mail" title="E-mail the corresponding author} ; Priyanka Seth^b ; ^d ; ^{priyanka.seth@cea.fr" class="auth_mail" title="E-mail the corresponding author} ; Veronica Vildosola^e ; ^{vildosol@tandar.cnea.gov.ar" class="auth_mail" title="E-mail the corresponding author} ; Manuel Zingl^a ; ^{manuel.zingl@tugraz.at" class="auth_mail" title="E-mail the corresponding author} ; Oleg E. Peil^f ; ^{oleg.peil@unige.ch" class="auth_mail" title="E-mail the corresponding author} ; Xiaoyu Deng^g ; ^{xiaoyu.deng@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Jernej Mravlje^h ; ^{jernej.mravlje@ijs.si" class="auth_mail" title="E-mail the corresponding author} ; Gernot J. Kraberger^a ; ^{gkraberger@tugraz.at" class="auth_mail" title="E-mail the corresponding author} ; Cyril Martinsⁱ ; ^{cyril.martins@irsamc.ups-tlse.fr" class="auth_mail" title="E-mail the corresponding author} ; Michel Ferrero^b ; ^c ; ^{michel.ferrero@polytechnique.edu" class="auth_mail" title="E-mail the corresponding author} ; Olivier Parcollet^d ; ^{olivier.parcollet@cea.fr" class="auth_mail" title="E-mail the corresponding author}
• 关键词：Many-body physics ; Strongly-correlated electrons ; Dynamical mean-field theory ; ab-initio calculations
• 刊名：Computer Physics Communications
• 出版年：2016
• 出版时间：July 2016
• 年：2016
• 卷：204
• 期：Complete
• 页码：200-208
• 全文大小：948 K

文摘

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 summary

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.