DCore: Integrated DMFT software for correlated electrons

TL;DR

DCore is an open-source, user-friendly software package that enables advanced DMFT calculations for both model Hamiltonians and extit{ab initio} systems, integrating various impurity solvers and supporting complex correlated electron studies.

Contribution

It introduces DCore, a versatile and accessible DMFT software that combines multiple impurity solvers and supports extit{ab initio} calculations, enhancing computational tools for correlated electron research.

Findings

DCore successfully performs DMFT calculations on various models.

The software integrates multiple impurity solvers including quantum Monte Carlo.

Applications demonstrate DCore's capability in studying correlated electron systems.

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 \textit{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.