Parallel implementation of the \texttt{MAGPACK} package for the analysis of high-nuclearity spin clusters

DOI10.1016/j.cpc.2010.09.007zbMath1219.81273OpenAlexW2079919858MaRDI QIDQ548993

Yong-Cai Geng, Sumit K. Garg

Publication date: 30 June 2011

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

Full work available at URL: https://doi.org/10.1016/j.cpc.2010.09.007

zbMATH Keywords

molecular magnetism\texttt{MAGPACK}high spin clusterslarge-scale eigenvalue problemmagnetic anisotropymagnetic isotropymessage-passing parallelizationSLEPc

Mathematics Subject Classification ID

Modes of computation (nondeterministic, parallel, interactive, probabilistic, etc.) (68Q10) Pattern recognition, speech recognition (68T10) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Selfadjoint operator theory in quantum theory, including spectral analysis (81Q10) Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55) Statistical mechanics of magnetic materials (82D40)

Uses Software

• SLEPc
• PETSc
• JDQR
• TRLan
• ARPACK
• JDQZ
• MAGPACK

Cites Work

• Fast eigenvalue calculations in a massively parallel plasma turbulence code
• A new look at the Lanczos algorithm for solving symmetric systems of linear equations
• Thick-Restart Lanczos Method for Large Symmetric Eigenvalue Problems
• A Krylov--Schur Algorithm for Large Eigenproblems
• SLEPc
• Parallel Multilevel series k-Way Partitioning Scheme for Irregular Graphs
• ARPACK Users' Guide
• Templates for the Solution of Algebraic Eigenvalue Problems

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