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

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