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International Conference on Computational Science and Its Applications

ICCSA 2013: Computational Science and Its Applications – ICCSA 2013 pp 16–30Cite as

Using Vectorization and Parallelization to Improve the Application of the APH Hamiltonian in Reactive Scattering

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Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 7971))

Abstract

In time-dependent quantum reactive scattering calculations, it is important to quickly and accurately apply the Hamiltonian, as this must be performed at every time-step. We present a method of separating the Hamiltonian for adiabatically-adjusting principal axes hyperspherical (APH) coordinates into its constituent parts, vectorizing these to reduce computational steps required in matrix multiplications, and finally parallelizing the application to reduce the time required to perform the calculation. This reduction in time is achieved with no modification of results for triatomic systems of either lithium or hydrogen.

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Author information

Authors and Affiliations

  1. University of Oklahoma, USA

    Jeff Crawford, Zachary Eldredge & Gregory A. Parker

Authors
  1. Jeff Crawford
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  2. Zachary Eldredge
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  3. Gregory A. Parker
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Editor information

Editors and Affiliations

  1. L-I.S.U.T. - D.A.P.I.t. Facoltà Ingegneria, Università degli Studi della Basilicata, Viale dell’Ateneo Lucano, 10, 85100, Potenza, Italy

    Beniamino Murgante

  2. Covenant University, Canaanland, Ota, Nigeria

    Sanjay Misra

  3. Partimento di Scienze e Tecnologie per LAgricoltura, le Foreste, la Natura e lEnergia, Università degli Studi della Tuscia, Via S. Camillo de Lellis, snc, 01100, Viterbo, Italy

    Maurizio Carlini

  4. Dipartimento di Scienze dell’Ingegneria Civile e dell’Architecttura, Politecnico di Bari, Via Orabona, 4, 70125, Bari, Italy

    Carmelo M. Torre

  5. International University VNU-HCM, Quarter 6, Linh Trung, Thu Duc, Ho Chi Minh City, Vietnam

    Hong-Quang Nguyen

  6. School of Business Systems, Monash University, 3800, Clayton, VIC, Australia

    David Taniar

  7. Department of Intelligent Informatics, Kyushu Sangyo University, 2-3-1 Matsukadai, 813-8503, Higashi-ku, Fukuoka, Japan

    Bernady O. Apduhan

  8. Department of Mathematics and Computer Science, University of Perugia, Via Vanvitelli, 1, 06123, Perugia, Italy

    Osvaldo Gervasi

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Cite this paper

Crawford, J., Eldredge, Z., Parker, G.A. (2013). Using Vectorization and Parallelization to Improve the Application of the APH Hamiltonian in Reactive Scattering. In: Murgante, B., et al. Computational Science and Its Applications – ICCSA 2013. ICCSA 2013. Lecture Notes in Computer Science, vol 7971. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-39637-3_2

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  • DOI: https://doi.org/10.1007/978-3-642-39637-3_2

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-39636-6

  • Online ISBN: 978-3-642-39637-3

  • eBook Packages: Computer ScienceComputer Science (R0)

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