Algorithms for obtaining cumulative reaction probabilities for chemical reactions

DOI10.1006/JCPH.1996.5575zbMATH Open0868.65018OpenAlexW2062967633MaRDI QIDQ675193FDOQ675193

Authors: Xudong T. Wu, Edward F. Hayes 

Publication date: 13 July 1997

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1006/jcph.1996.5575

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zbMATH Keywords

clustereigenvaluesparallel algorithmchemical reactionsChebyshev polynomial preconditioningimplicitly restarted Lanczos algorithmnonphysical eigenvaluesphysical eigenvaluesquantum chemical Hermitian matrix

Mathematics Subject Classification ID

Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Chemically reacting flows (80A32)

Cited In (2)

• Probability 1 computation with chemical reaction networks
• Scalable algorithms for three-dimensional reactive scattering: Evaluation of a new algorithm for obtaining surface functions

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