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EDIpack: A parallel exact diagonalization package for quantum impurity problems

Amaricci, A.
•
Crippa, L.
•
Scazzola, A.
altro
Capone, M.
2022
  • journal article

Periodico
COMPUTER PHYSICS COMMUNICATIONS
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 Ref. [1] 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. Program summary: Program title: EDIpack CPC Library link to program files: https://doi.org/10.17632/2hxhw9zjg9.1 Code Ocean capsule: https://codeocean.com/capsule/3537659 Licensing provisions: GPLv3 Programming language: Fortran, Python External dependencies: CMake (>=3.0.0), Scifortran, MPI Nature of problem: The solution of multi-orbital quantum impurity systems at zero or low temperatures, including the effective description of lattice models of strongly correlated electrons, are difficult to determine. Solution method: Use parallel exact diagonalization algorithm to compute the low lying spectrum and evaluate dynamical correlation functions.
DOI
10.1016/j.cpc.2021.108261
WOS
WOS:000755524300010
Archivio
http://hdl.handle.net/20.500.11767/126785
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85123292495
https://arxiv.org/abs/2105.06806
Diritti
open access
Soggetti
  • Dynamical mean-field ...

  • Exact diagonalization...

  • Quantum impurity mode...

  • Strongly correlated e...

  • Settore FIS/03 - Fisi...

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