© 1986

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

  • M. Dupuis
Conference proceedings

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

Table of contents

  1. Front Matter
    Pages I-V
  2. W. Kutzelnigg, M. Schindler, W. Klopper, S. Koch, U. Meier, H. Wallmeier
    Pages 55-74
  3. Charles W. Bauschlicher Jr., Stephen R. Langhoff, Harry Partridge
    Pages 75-97
  4. E. Clementi, S. Chin, D. Logan
    Pages 130-164
  5. K. D. Gibson, S. Chin, M. R. Pincus, E. Clementi, H. A. Scheraga
    Pages 198-213
  6. Berni J. Alder
    Pages 214-223
  7. M. Wojcik, G. Corongiu, J. Detrich, M. M. Mansour, E. Clementi, G. C. Lie
    Pages 224-245
  8. P. J. Reynolds, S. Alexander, D. Logan, W. A. Lester Jr.
    Pages 280-293

About these proceedings


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.


Area Division Dynamics Monte Carlo Simula Volume algorithms boundary element method computation computer simulation organization quantum chemistry simulation supercomputer university

Editors and affiliations

  • M. Dupuis
    • 1
  1. 1.Dept. 48B MS 428, Data Systems DivisionIBM CorporationKingstonUSA

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 Michel Dupuis
  • Series Title Lecture Notes in Chemistry
  • DOI
  • Copyright Information Springer-Verlag Berlin Heidelberg 1986
  • Publisher Name Springer, Berlin, Heidelberg
  • eBook Packages Springer Book Archive
  • Softcover ISBN 978-3-540-17178-2
  • eBook ISBN 978-3-642-51060-1
  • 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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