DFTTools

DFTTools 3.3.1

This is the homepage of DFTTools 3.3.1 For changes see the changelog page.

This TRIQS-based-based application is aimed at ab-initio calculations for correlated materials, combining realistic DFT band-structure calculations with the dynamical mean-field theory. Together with the necessary tools to perform the DMFT self-consistency loop for realistic multi-band problems. The package provides a full-fledged charge self-consistent interface to the Wien2K all electron DFT code, Elk all electron code and VASP PAW DFT code. In addition, it provides a generic interface for one-shot DFT+DMFT calculations, where only the single-particle Hamiltonian in orbital space has to be provided. The Hamiltonian can be generated from the above mentioned DFT codes, wannier90 output files, or with the built-in generic H(k) converter.

Learn how to use this package in the Documentation and the Tutorials.