EDIpack: A parallel exact diagonalization package for quantum impurity problems
arXiv:2105.06806 · doi:10.1016/j.cpc.2021.108261
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.
arXiv commentPublished version. 32 pages, 7 figures, 2 tables
References in corpus (28)
- The density-matrix renormalization group
- Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
- 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
- The ALPS project release 2.0: Open source software for strongly correlated systems
- Continuous Time Quantum Monte Carlo method for fermions
- Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base
- TRIQS: A Toolbox for Research on Interacting Quantum Systems
- A Density Matrix-based Algorithm for Solving Eigenvalue Problems
- Self-energy-functional approach to systems of correlated electrons
- TRIQS/CTHYB: A Continuous-Time Quantum Monte Carlo Hybridization Expansion Solver for Quantum Impurity Problems
- Finite temperature numerical renormalization group study of the Mott-transition
- 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
- Density matrix algorithm for the calculation of dynamical properties of low dimensional systems
- w2dynamics: Local one- and two-particle quantities from dynamical mean field theory
- Solving Dynamical Mean-Field Theory at very low temperature using Lanczos Exact Diagonalization
- Dynamical Mean Field Theory with the Density Matrix Renormalization Group
- Sum-rules and bath-parametrization for quantum cluster theories
- Strongly Correlated Electron Materials: Dynamical Mean-Field Theory and Electronic Structure
- Signature of antiferromagnetic long-range order in the optical spectrum of strongly correlated electron systems
- Exact Diagonalization Dynamical Mean Field Theory for Multi-Band Materials: Effect of Coulomb correlations on the Fermi surface of Na_0.3CoO_2
- Augmented hybrid exact-diagonalization solver for dynamical mean field theory
- Exact diagonalization of the Hubbard model on graphics processing units
- Variational cluster approach to the single impurity Anderson model
- Static and dynamic variational principles for strongly correlated electron systems
- Exact diagonalization of quantum lattice models on coprocessors
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 (+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