Next-generation EDIpack: A Lanczos-based package for quantum impurity models featuring general broken-symmetry phases, flexible bath topologies and multi-platform interoperability

TL;DR

Next-generation EDIpack is a versatile, high-performance library for solving quantum impurity problems with broken-symmetry phases, offering broad interoperability and applications in quantum materials and simulators.

Contribution

It introduces a modular, interoperable Lanczos-based library capable of handling complex impurity models with various broken-symmetry solutions.

Findings

Efficiently solves impurity problems with broken-symmetry phases.

Provides access to dynamical correlation functions across the complex frequency plane.

Ensures high interoperability with multiple programming languages and platforms.

Abstract

We present a next-generation version of EDIpack, a flexible, high-performance numerical library using Lanczos-based exact diagonalization to solve generic quantum impurity problems, such as those introduced in Dynamical Mean-Field Theory to describe extended strongly correlated materials. This new release efficiently solves impurity problems allowing for different broken-symmetry solutions, including superconductivity, featuring local spin-orbit coupling and/or electron-phonon coupling. It provides quick access to dynamical correlation functions on the entire complex frequency plane at zero and low-temperatures. The modular architecture of the software not only provides Fortran APIs but also includes bindings to C/C++, interfaces with Python and Julia or with TRIQS and w2dynamics research platforms, thus ensuring unprecedented level of inter-operability. The outlook includes further extensions to study quantum materials and cold atoms quantum simulators, as well as quantum information applications.