Time-dependent wave packet calculations on parallel computers: A new and efficient algorithm for evaluating \(\overline{H}\psi\)

DOI10.1016/S0010-4655(01)00418-0zbMath1010.81094OpenAlexW2082924536WikidataQ56880940 ScholiaQ56880940MaRDI QIDQ1348001

Anthony J. H. M. Meijer

Publication date: 15 May 2002

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

Full work available at URL: https://doi.org/10.1016/s0010-4655(01)00418-0

zbMATH Keywords

iterative methodscommunication protocolsreactive scatteringgas-surface reactive system

Mathematics Subject Classification ID

Strong interaction, including quantum chromodynamics (81V05) Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

Related Items (1)

An OpenMP/MPI approach to the parallelization of iterative four-atom quantum mechanics

Uses Software

• MPI

Cites Work

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• Computing eigenvalues of very large symmetric matrices. An implementation of a Lanczos algorithm with no reorthogonalization
• Parallel strategies for four-atom quantum dynamics calculations
• Computational granularity and parallel models to scale up reactive scattering calculations
• An MIMD strategy for quantum mechanical reactive scattering calculations
• The principle of minimized iterations in the solution of the matrix eigenvalue problem

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