Computation of rovibrational eigenvalues of van der Waals molecules on a CRAY T3D
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Publication:1383010
performancealgorithmsscalabilityparallel computationHamiltoniandiscrete variable representationCRAY T3Drovibrational eigenvaluesvan der Waals Molecules
Parallel numerical computation (65Y05) Estimates of eigenvalues in context of PDEs (35P15) PDEs in connection with quantum mechanics (35Q40) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Molecular physics (81V55) Statistical mechanics of liquids (82D15)
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Cites work
- scientific article; zbMATH DE number 4213315 (Why is no real title available?)
- Chebyshev Acceleration Techniques for Solving Nonsymmetric Eigenvalue Problems
- Implicit Application of Polynomial Filters in a k-Step Arnoldi Method
- Scalable algorithms for three-dimensional reactive scattering: Evaluation of a new algorithm for obtaining surface functions
Cited in
(3)- Ro-vibrational spectroscopy of molecules represented by a Tietz-Hua oscillator potential
- Heuristic computation of the rovibrational \(\mathbf {G}\) matrix in optimized molecule-fixed axes. \texttt{Gmat 2.1}
- Dual vibration configuration interaction (DVCI). An efficient factorization of molecular Hamiltonian for high performance infrared spectrum computation
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