2021/05/31 by A. Amaricci, L. Crippa, A. Scazzola +4 · 1 citation
Physics and Astronomy · #physics.comp-ph #cond-mat.str-el
paper · pdf · doi:10.1016/j.cpc.2021.108261
published as Computer Physics Communications, Volume 273, 2022, 108261 · Published version. 32 pages, 7 figures, 2 tables
arxiv created 2022/01/05 · arxiv updated 2022/01/06
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.