%0 Journal Article %1 AMARICCI2022108261 %A Amaricci, A. %A Crippa, L. %A Scazzola, A. %A Petocchi, F. %A Mazza, G. %A de Medici, L. %A Capone, M. %D 2022 %J Comput. Phys. Commun. %K a b %P 108261 %R https://doi.org/10.1016/j.cpc.2021.108261 %T EDIpack: A parallel exact diagonalization package for quantum impurity problems %U https://www.sciencedirect.com/science/article/pii/S0010465521003738 %V 273 %X 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.

@article{AMARICCI2022108261, 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.}, added-at = {2022-10-23T22:21:02.000+0200}, author = {Amaricci, A. and Crippa, L. and Scazzola, A. and Petocchi, F. and Mazza, G. and de Medici, L. and Capone, M.}, biburl = {https://www.bibsonomy.org/bibtex/26c45fb22ab6852c03e9206936531041d/ctqmat}, day = 05, description = {EDIpack: A parallel exact diagonalization package for quantum impurity problems - ScienceDirect}, doi = {https://doi.org/10.1016/j.cpc.2021.108261}, interhash = {078116f74c8516e0822a3cf313c4f2b5}, intrahash = {6c45fb22ab6852c03e9206936531041d}, issn = {0010-4655}, journal = {Comput. Phys. Commun.}, keywords = {a b}, month = {01}, pages = 108261, timestamp = {2023-10-16T09:19:16.000+0200}, title = {EDIpack: A parallel exact diagonalization package for quantum impurity problems}, url = {https://www.sciencedirect.com/science/article/pii/S0010465521003738}, volume = 273, year = 2022 }