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Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules

  • Antonio Laganà

Part of the NATO ASI Series book series (ASIC, volume 277)

Table of contents

  1. Front Matter
    Pages i-ix
  2. Keiji Morokuma, Koichi Yamashita, Satoshi Yabushita
    Pages 37-56
  3. Thom H. Dunning Jr., Lawrence B. Harding, Elfi Kraka
    Pages 57-71
  4. Stephen P. Walch, Celeste McMichael Rohlfing
    Pages 73-83
  5. Vincenzo Aquilanti, Simonetta Cavalli, Gaia Grossi, Marzio Rosi, Antonio Sgamellotti, Francesco Tarantelli
    Pages 95-103
  6. G. A. Parker, R. T. Pack, A. Laganà, B. J. Archer, J. D. Kress, Z. Bačić
    Pages 105-129
  7. David W. Schwenke, Mirjana Mladenovic, Meishan Zhao, Donald G. Truhlar, Yan Sun, Donald J. Kouri
    Pages 131-168
  8. B. Ramachandran, Robert E. Wyatt
    Pages 169-185
  9. J. C. Light, R. M. Whitnell, T. J. Park, S. E. Choi
    Pages 187-213
  10. C. Iung, C. Leforestier
    Pages 251-259
  11. Jonathan Tennyson, Steven Miller, Brian T. Sutcliffe
    Pages 261-270
  12. A. Laganà, E. Garcia, O. Gervasi
    Pages 271-294
  13. J. Santamaría, A. García Ayllón, C. Getino, P. A. Enríquez
    Pages 357-366
  14. J. N. L. Connor, W. Jakubetz
    Pages 395-411
  15. Back Matter
    Pages 433-441

About this book

Introduction

The need for accurate computational procedures to evaluate detailed properties of gas phase chemical reactions is evident when one considers the wealth of information provided by laser, molecular beam and fast How experiments. By stressing ordinary scalar computers to their limiting performance quantum chemistry codes can already provide sufficiently accurate estimates of the stability of several small molecules and of the reactivity of a few elementary processes. However, the accurate characterization of a reactive process, even for small systems, is so demanding in terms of computer resources to make the use of supercomputers having vector and parallel features unavoidable. Sometimes to take full advantage from these features all is needed is a restructure of those parts of the computer code which perform vector and matrix manipulations and a parallel execution of its independent tasks. More often, a deeper restructure has to be carried out. This may involve the problem of choosing a suitable computational strategy or the more radical alternative of changing the theoretical treatment. There are cases, in fact, where theoretical approaches found to be inefficient on a scalar computer exhibit their full computational strength on a supercomputer.

Keywords

Potential algorithms chemical reaction dynamics eigenvalue finite element method kinetics quantum chemistry scattering theory stability structure

Editors and affiliations

  • Antonio Laganà
    • 1
  1. 1.Department of ChemistryUniversity of PerugiaPerugiaItaly

Bibliographic information

  • DOI https://doi.org/10.1007/978-94-009-0945-8
  • Copyright Information Springer Science+Business Media B.V. 1989
  • Publisher Name Springer, Dordrecht
  • eBook Packages Springer Book Archive
  • Print ISBN 978-94-010-6915-1
  • Online ISBN 978-94-009-0945-8
  • Series Print ISSN 1389-2185
  • Buy this book on publisher's site