EDIpack: A parallel exact diagonalization package for quantum impurity problems

Abstract

We present EDIpack, an exact diagonalization package to solve generic quantum impurity problems. The algorithm includes a generalization of the look-up method introduced in [Lin, Gubernatis Comput. Phys., 7 (4) (1993), 400] and enables a massively parallel execution of the matrix-vector linear operations required by Lanczos and Arnoldi algorithms. We show that a suitable Fock basis organization is crucial to optimize the inter-processors communication in a distributed memory setup and to reach sub-linear scaling in sufficiently large systems. We discuss the algorithm in details indicating how to deal with multiple orbitals and electron-phonon coupling. Finally, we outline the download, installation and functioning of the package.

Published version. 32 pages, 7 figures, 2 tables

References in corpus (11)

• Continuous-time Monte Carlo methods for quantum impurity models
• The numerical renormalization group method for quantum impurity systems
• Strong electronic correlations from Hund's coupling
• Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base
• A Density Matrix-based Algorithm for Solving Eigenvalue Problems
• Energy resolution and discretization artefacts in the numerical renormalization group
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• Sum-rules and bath-parametrization for quantum cluster theories
• Exact Diagonalization Dynamical Mean Field Theory for Multi-Band Materials: Effect of Coulomb correlations on the Fermi surface of Na_0.3CoO_2
• Exact diagonalization of the Hubbard model on graphics processing units
• Static and dynamic variational principles for strongly correlated electron systems

Cited by in corpus (23)

• Mott insulators with boundary zeros
• The Wannier Function Software Ecosystem for Materials Simulations
• Mott Quantum Critical Points at finite doping
• Efficient computational screening of strongly correlated materials -- Multi-orbital phenomenology within the ghost Gutzwiller approximation
• Strongly correlated exciton-polarons in twisted homo-bilayer heterostructures
• Quasilocal entanglement across the Mott-Hubbard transition
• Exciton condensation in strongly correlated quantum spin Hall insulators
• Enhancement of chiral edge currents in ($d$+1)-dimensional atomic Mott-band hybrid insulators
• Accuracy of ghost-rotationally-invariant slave-boson theory for multiorbital Hubbard models and realistic materials
• Local vs non-local correlation effects in interacting quantum spin Hall insulators
• Stability of destructive interference antiresonances in electron transport through graphene nanostructures
• Competing Correlated Insulators in multi-orbital systems coupled to phonons
• Engineering the Kondo impurity problem with alkaline-earth atom arrays
• Mott-Enhanced Exciton Condensation in a Hubbard bilayer
• Nematic spectral signatures of the Hund's metal
• Next-generation EDIpack: A Lanczos-based package for quantum impurity models featuring general broken-symmetry phases, flexible bath topologies and multi-platform interoperability
• Trie-based ranking of quantum many-body states
• Intertwined superconductivity and orbital selectivity in a three-orbital Hubbard model for the iron pnictides
• Third-order strong-coupling impurity solver for real-frequency DMFT: Accurate spectral functions for antiferromagnetic and photo-doped states
• Quantitative Determination of the Critical Points of Mott Metal-Insulator Transition in Strongly Correlated Systems
• Finite Temperature Minimal Entangled Typical Thermal States Impurity Solver
• Tracking the local order parameter through the Hubbard exciton decoherence time in the Mott-Hubbard insulator LaVO3
• Superconductor-Insulator transition in a two-orbital attractive Hubbard model with Hund's exchange