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Supercomputer Simulations in Chemistry

Proceedings of the Symposium on Supercomputer Simulations in Chemistry, held in Montreal August 25–27, 1985, sponsored by IBM-Kingston and IBM-Canada

  • Conference proceedings
  • © 1986

Overview

Editors:
  1. M. Dupuis

    1. Dept. 48B MS 428, Data Systems Division, IBM Corporation, Kingston, USA

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Part of the book series: Lecture Notes in Chemistry (LNC, volume 44)

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Table of contents (15 papers)

  1. Front Matter

    Pages I-V
    Download chapter PDF

  2. Some Aspects on the History of Computational Quantum Chemistry in view of the Development of the Supercomputers and Large-Scale Parallel Computers

    • P. O. Löwdin
    Pages 1-48

  3. Japanese Supercomputers and Molecular Orbital Calculations

    • Kimio Ohno
    Pages 49-54

  4. Experiences with the Cyber 205 for Quantum Chemical Calculations

    • W. Kutzelnigg, M. Schindler, W. Klopper, S. Koch, U. Meier, H. Wallmeier
    Pages 55-74

  5. Molecular Structure Calculations on the Cray-XMP and Cyber 205 Supercomputers at NASA AMES

    • Charles W. Bauschlicher Jr., Stephen R. Langhoff, Harry Partridge
    Pages 75-97

  6. The Study of Molecular Electronic Structure on Vector and Attached Processors

    • Martyn F. Guest
    Pages 98-129

  7. Large Scale Computations on the Loosely Coupled Array of Processors

    • E. Clementi, S. Chin, D. Logan
    Pages 130-164

  8. Converged Calculations of Rotational Excitation and V-V Energy Transfer in the Collision of two Molecules

    • David W. Schwenke, Donald G. Truhlar
    Pages 165-197

  9. Parallelism in Conformational Energy Calculations on Proteins

    • K. D. Gibson, S. Chin, M. R. Pincus, E. Clementi, H. A. Scheraga
    Pages 198-213

  10. Algorithms for Supercomputers

    • Berni J. Alder
    Pages 214-223

  11. Parallel Computing from Fermion Systems to Hydrodynamics: Water as an Example

    • M. Wojcik, G. Corongiu, J. Detrich, M. M. Mansour, E. Clementi, G. C. Lie
    Pages 224-245

  12. Supercomputer Simulations in Solid State Chemistry

    • C. R. A. Catlow
    Pages 246-260

  13. MD Simulations of the Effect of Pressure on the Structural and Dynamical Properties of Water and Aqueous Electrolyte Solutions

    • Karl Heinzinger
    Pages 261-279

  14. Vector and Parallel Computers for Quantum Monte Carlo Computations

    • P. J. Reynolds, S. Alexander, D. Logan, W. A. Lester Jr.
    Pages 280-293

  15. Selected Computing Problems in High Energy Physics

    • Eberhard Freytag
    Pages 294-304

  16. The Solution of the Seismic One Way Equation on Parallel Computers

    • Werner Butscher
    Pages 305-312
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Keywords

About this book

Awareness of the need and potential of supercomputers for scientific and engineering research has grown tremendously in the past few years. It has culminated in the Super­ computer Initiative undertaken two years aga by the National Science Foundation and presently under full development in the United States. Similar initiatives are under way in several European countries and in Japan too. Thus the organization of a symposium on 'Supercomputer Simulations in Chemistry' appeared timely, and such a meeting was held in Montreal (Canada) in August 1985, sponsored by IBM-Kingston and IBM-Canada, and organized by Dr. Enrico Clementi and Dr. Michel Dupuis. In connection with this, IBM's support of the Cornell University Supercomputer Center, several projects in the IBM Research Division, the experimental parallel engine (ICAP) assembled at IBM-Kingston, and the announcement (Fall 1985) of an add-on vector feature to the 3090 IBM mainframe underscore IBM's commitment to high-end scientific/engineering computing. The papers presented in this volume discuss topics in quantum mechanical and statis­ tical mechanical simulations, both of which test the limits of computer hardware and soft­ ware. Already a great deal of effort has been put into using vector supercomputers in these two areae. Much more is needed and, without doubt, ie bound to happen. To start, an historical perspective of computational quantum chemistry is provided by Professor Löwdin. The contribution by Ohno and co-workers gives an indication of the present status of Japanese supercomputers. Kutzelnigg et al. , Bauschlicher et al. , and Guest et al.

Editors and Affiliations

  • Dept. 48B MS 428, Data Systems Division, IBM Corporation, Kingston, USA

    M. Dupuis

Bibliographic Information

  • Book Title: Supercomputer Simulations in Chemistry

  • Book Subtitle: Proceedings of the Symposium on Supercomputer Simulations in Chemistry, held in Montreal August 25–27, 1985, sponsored by IBM-Kingston and IBM-Canada

  • Editors: M. Dupuis

  • Series Title: Lecture Notes in Chemistry

  • DOI: https://doi.org/10.1007/978-3-642-51060-1

  • Publisher: Springer Berlin, Heidelberg

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer-Verlag Berlin Heidelberg 1986

  • eBook ISBN: 978-3-642-51060-1Published: 06 December 2012

  • Series ISSN: 0342-4901

  • Series E-ISSN: 2192-6603

  • Edition Number: 1

  • Number of Pages: V, 312

  • Number of Illustrations: 24 b/w illustrations, 1 illustrations in colour

  • Topics: Computer Applications in Chemistry, Theoretical and Computational Chemistry, Simulation and Modeling

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