Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] afaf_v1_0.tar.gz(4801 Kbytes)|
|Manuscript Title: TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials|
|Authors: Markus Aichhorn, Leonid Pourovskii, Priyanka Seth, Veronica Vildosola, Manuel Zingl, Oleg E. Peil, Xiaoyu Deng, Jernej Mravlje, Gernot J. Kraberger, Cyril Martins, Michel Ferrero, Olivier Parcollet|
|Program title: TRIQS/DFTTools|
|Catalogue identifier: AFAF_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 204(2016)200|
|Programming language: Fortran/Python.|
|Computer: Any architecture with suitable compilers including PCs and clusters.|
|Operating system: Unix, Linux, OSX.|
|RAM: Highly problem dependent|
|Keywords: Many-body physics, Strongly-correlated systems, DMFT, DFT, ab initio calculations.|
|PACS: 71.10.-w, 71.27.+a, 71.10.Fd, 71.30.+h, 71.15.-m, 71.20.-b.|
|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.
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.
Tests take less than a minute; otherwise highly problem dependent.
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