DMFTwDFT: A free-license DMFT package interfaced with various DFT implementations

The electronic and structural characterization of strongly correlated materials (SCMs) is one of the most difficult problems in computational materials science. Dynamical Mean Field Theory (DMFT) has been successful in treating local many-body effects of correlated orbitals in SCMs, particularly when it is combined with density functional theory (DFT). In this talk, we present an open-source computational package (DMFTwDFT) combining DMFT with various DFT codes interfaced to a Wannier90 package for adopting maximally localized Wannier functions as local orbitals to describe a correlated subspace. We also provide the library mode for computing a DMFT density matrix such that our package can be efficiently linked to various DFT codes and achieves the charge-self-consistency within DFT+DMFT loops. We used our code for the study of well-known correlated materials, namely LaNiO3, SrVO3, and NiO to compute the density of states, the band structure, the total energy, the atomic force, and the Fermi surface within DFT+DMFT, and also compared our results to those obtained from other DFT+DMFT codes.