Computer Physics Communications Program LibraryPrograms 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_0Distribution 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. | ||

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. |

Disclaimer | ScienceDirect | CPC Journal | CPC | QUB |