EDIpack: a parallel exact diagonalization package for quantum impurity problems

DOI10.1016/J.CPC.2021.108261MaRDI QIDQ6102023zbMATH OpenOpenAlexWikidataFDO

Authors

Publication date 20 June 2023

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2105.06806

zbMATH Keywords

dynamical mean-field theoryexact diagonalizationquantum impurity modelsstrongly correlated electrons

Mathematics Subject Classification ID

Quantum theory (81-XX) Statistical mechanics, structure of matter (82-XX)

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.

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Cites work

• ARPACK Users' Guide
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• Organization of the Hilbert space for exact diagonalization of Hubbard model
• The density-matrix renormalization group
• The principle of minimized iterations in the solution of the matrix eigenvalue problem

Cited in

(1)

• PairDiag: an exact diagonalization program for solving general pairing Hamiltonians

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