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

Published: 1 July 2016| Version 1 | DOI: 10.17632/wd8fvfz469.1
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


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) 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-st... Title of program: TRIQS/DFTTools Catalogue Id: AFAF_v1_0 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. Versions of this program held in the CPC repository in Mendeley Data AFAF_v1_0; TRIQS/DFTTools; 10.1016/j.cpc.2016.03.014



Computer Hardware, Software, Surface Science, Condensed Matter Physics, Programming Languages, Computational Physics