Abstract
We present a new open-source program, DCore, that implements dynamical mean-field theory (DMFT). DCore features a user-friendly interface based on text and HDF5 files. It allows DMFT calculations of tight-binding models to be performed on predefined lattices as well as ab initio models constructed by external density functional theory codes through the Wannier90 package. Furthermore, DCore provides interfaces to many advanced quantum impurity solvers such as quantum Monte Carlo and exact diagonalization solvers. This paper details the structure and usage of DCore and shows some applications.
Highlights
Dynamical mean-field theory (DMFT) has become a standard theoretical tool for studying strongly correlated electronic systems [1]
The DMFT formalism was originally proposed for models such as Hubbard models, it can be combined with density functional theory (DFT) based on ab initio calculations to describe the electronic properties of strongly correlated materials [2, 3]
DCore is an open-source program package that implements (DFT+)DMFT calculations for multi-orbital systems. This package is built on top of existing TRIQS Python libraries and provides interfaces to external impurity solvers from the ALPS [15,16] and TRIQS projects [12,21] as well as exact-diagonalization solvers based on pomerol [22] and HΦ [23]
Summary
Dynamical mean-field theory (DMFT) has become a standard theoretical tool for studying strongly correlated electronic systems [1]. The DMFT formalism was originally proposed for models such as Hubbard models, it can be combined with density functional theory (DFT) based on ab initio calculations to describe the electronic properties of strongly correlated materials [2, 3]. DCore is an open-source program package that implements (DFT+)DMFT calculations for multi-orbital systems. This package is built on top of existing TRIQS Python libraries and provides interfaces to external impurity solvers from the ALPS [15,16] and TRIQS projects [12,21] as well as exact-diagonalization solvers based on pomerol [22] and HΦ [23].
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