Hybrid eigensolvers for nuclear configuration interaction calculations

Alperen, Abdullah; Aktulga, Hasan Metin; Maris, Pieter; Yang, Chao

doi:10.1016/j.cpc.2023.108888

Hybrid eigensolvers for nuclear configuration interaction calculations

Journal Article · Mon Aug 07 00:00:00 EDT 2023 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2023.108888· OSTI ID:2439952

Alperen, Abdullah ^[1]; Aktulga, Hasan Metin ^[1]; Maris, Pieter ^[2]; ^[3]

Michigan State Univ., East Lansing, MI (United States)
Iowa State Univ., Ames, IA (United States)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

We examine and compare several iterative methods for solving large-scale eigenvalue problems arising from nuclear structure calculations. In particular, we discuss the possibility of using block Lanczos method, a Chebyshev filtering based subspace iterations and the residual minimization method accelerated by direct inversion of iterative subspace (RMM-DIIS) and describe how these algorithms compare with the standard Lanczos algorithm and the locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm. Although the RMM-DIIS method does not exhibit rapid convergence when the initial approximations to the desired eigenvectors are not sufficiently accurate, it can be effectively combined with either the block Lanczos or the LOBPCG method to yield a hybrid eigensolver that has several desirable properties. We will describe a few practical issues that need to be addressed to make the hybrid solver efficient and robust.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR). Scientific Discovery through Advanced Computing (SciDAC); USDOE Office of Science (SC), Nuclear Physics (NP); National Science Foundation (NSF)

Grant/Contract Number:: AC02-05CH11231; SC0023495; SC0023175

OSTI ID:: 2439952

Journal Information:: Computer Physics Communications, Journal Name: Computer Physics Communications Vol. 292; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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