Scalable algorithms for three-dimensional reactive scattering: Evaluation of a new algorithm for obtaining surface functions

DOI10.1006/jcph.1994.1130zbMath0804.65117OpenAlexW2087800713MaRDI QIDQ1335635

Zareh Darakjian, Phil Pendergast, Edward F. Hayes, Danny C. Sorensen

Publication date: 17 October 1994

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

Full work available at URL: https://doi.org/10.1006/jcph.1994.1130

zbMATH Keywords

algorithmdiscrete variable representationrestarted Lanczos methodChebyshev preconditioningsequential diagonalization truncation representationsurface eigenproblemssurface Hamiltonianthree-dimensional reactive scattering

Mathematics Subject Classification ID

Numerical computation of eigenvalues and eigenvectors of matrices (65F15) (n)-body potential quantum scattering theory (81U10) PDEs in connection with quantum mechanics (35Q40) Applications to the sciences (65Z05)

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Computation of rovibrational eigenvalues of van der Waals molecules on a CRAY T3D ⋮ Matrix pseudo-spectroscopy: Iterative calculation of matrix eigenvalues and eigenvectors of large matrices using a polynomial expansion of the Dirac delta function ⋮ The elimination of Lanczos ghosting effects by MINRES filter diagonalization

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