DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various density functional theory packages

Dynamical Mean Field Theory (DMFT) is a successful method to compute the electronic structure of strongly correlated materials, especially when it is combined with density functional theory (DFT). Here, we present an open-source computational package (and a library) combining DMFT with various DFT codes interfaced through the Wannier90 package. The correlated subspace is expanded as a linear combination of Wannier functions introduced in the DMFT approach as local orbitals. In particular, we provide a library mode for computing the DMFT density matrix. This library can be linked and then internally called from any DFT package, assuming that a set of localized orbitals can be generated in the correlated subspace. The existence of this library allows developers of other DFT codes to interface with our package and achieve the charge-self-consistency within DFT+DMFT loops. To test and check our implementation, we computed the density of states and the band structure of well-known solidstate correlated materials, namely LaNiO3, SrVO3, and NiO. The obtained results are compared to those obtained from other DFT+DMFT implementations. Program summary Program title: DMFTwDFT CPC Library link to program files: https://doi.org/10.17632/y27fngtkdw.1 Licensing provisions: GNU General Public License 3 Programming language: Python2/3, C++, and FORTRAN External routines: MPI, FFTW, BIAS, LAPACK, Numpy, Scipy, mpi4py, Glib, gsl, weave, PyProcar, and PyChemia Subprograms used: Wannier90 (v3.0), Siesta (v4.1-b4), VASP (v5.4.4), Quantum Espresso (v6.5), CTQMC Nature of problem: Need for a simple, efficient, higher-level, and open-source package to study strongly correlated materials interfacing to various DFT codes regardless of basis sets used in DFT. Solution method: We present an open-source Python code which can be easily interfaced with Wannier90 and different DFT packages and perform a full charge-self-consistent DFT+DMFT calculation using a modern continuous-time quantum Monte Carlo (CTQMC) impurity solver. (C) 2020 Elsevier B.V. All rights reserved.

Automated summary

The Dynamical Mean Field Theory (DMFT) is a successful method for computing the electronic structure of strongly correlated materials when combined with density functional theory (DFT). A new open-source computational package has been presented, integrating DMFT with various DFT codes through the Wannier90 package. It allows for the expansion of correlated subspaces using Wannier functions as local orbitals and provides a library mode for computing the DMFT density matrix. This library enables developers to interface with the package and achieve charge-self-consistency within DFT+DMFT loops.