Computation of rovibrational eigenvalues of van der Waals molecules on a CRAY T3D

DOI10.1006/JCPH.1997.5819MaRDI QIDQ1383010zbMATH OpenOpenAlexFDO

Authors Xudong T. Wu, Prakashan P. Korombath, Edward F. Hayes, Danny C. Sorensen

Publication date 16 August 1998

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

Full work available at URL https://doi.org/10.1006/jcph.1997.5819

zbMATH Keywords

algorithmsCRAY T3Ddiscrete variable representationHamiltonianparallel computationperformancerovibrational eigenvaluesscalabilityvan der Waals Molecules

Mathematics Subject Classification ID

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) Parallel numerical computation (65Y05) Molecular physics (81V55) Statistical mechanics of liquids (82D15)

Review text

Two algorithms for computing rovibrational eigensolutions for van der Waals molecules are presented. The performance and scalability of these algorithms are evaluated on a CRAY T3D with 128 processors using Ar-HO as the test molecule. Both algorithms are based on a discrete variable representation (DVR) of the rovibrational Hamiltonian for van der Waals molecules. They make use of a Sylvester-type transformation to convert most DVR matrix-vector operations into a series of significantly lower-order matrix-matrix operations. The first algorithm has a significantly higher percentage of level-3 BLAS operations, which allows it to achieve higher Mflops. The implementation details are central to achieving maximum efficiency and nearly linear scalability of the algorithms.

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Cites work

• Chebyshev Acceleration Techniques for Solving Nonsymmetric Eigenvalue Problems
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• Implicit Application of Polynomial Filters in a k-Step Arnoldi Method
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Cited in

(4)

• Bound and quasi-bound rotation-vibrational states using massively parallel computers
• 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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• eigs

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