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Author: Michel Dupuis
Publisher: Springer
ISBN: 3642510604
Category : Science
Languages : en
Pages : 319
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Book Description
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.
Author: Michel Dupuis
Publisher: Springer
ISBN: 3642510604
Category : Science
Languages : en
Pages : 319
Get Book Here
Book Description
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.
Author: National Research Council
Publisher: National Academies Press
ISBN: 0309168392
Category : Science
Languages : en
Pages : 238
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Book Description
Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.
Author: M.P. Allen
Publisher: Springer Science & Business Media
ISBN: 9401116792
Category : Science
Languages : en
Pages : 522
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Book Description
Computer Simulation in Chemical Physics contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992. In the five years that have elapsed since the field was last summarized there have been a number of remarkable advances which have significantly expanded the scope of the methods. Good examples are the Car--Parrinello method, which allows the study of materials with itinerant electrons; the Gibbs technique for the direct simulation of liquid--vapor phase equilibria; the transfer of scaling concepts from simulations of spin models to more complex systems; and the development of the configurational--biased Monte-Carlo methods for studying dense polymers. The field has also been stimulated by an enormous increase in available computing power and the provision of new software. All these exciting developments, an more, are discussed in an accessible way here, making the book indispensable reading for graduate students and research scientists in both academic and industrial settings.
Author: M. P. Allen
Publisher: Oxford University Press
ISBN: 9780198556459
Category : Computers
Languages : en
Pages : 412
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Book Description
Computer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods.
Author: Gerardo Cisneros
Publisher: World Scientific
ISBN: 9814545805
Category :
Languages : en
Pages : 421
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Book Description
This book provides a wide-ranging and up-to-date description of state-of-the-art computational methodologies in chemistry and chemical engineering. It displays a representative mix of topics on the computation and modeling of chemical systems of all sizes, from the very small (atomic) to the very large (industrial). The book constitutes an excellent overview for graduate students as well as a critical update for researchers.
Author: Kang Hoh Phua
Publisher: World Scientific
ISBN: 9814555991
Category :
Languages : en
Pages : 496
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Book Description
Supercomputing is a strategic tool for the future. These proceedings examine the most recent advances in effective applications of supercomputing and offer provocative visions of the future. Special focus is given to the spread of applications in both the public and commercial sectors where supercomputing is being increasingly embraced as the ultimate competitive tool in the global arena.
Author: Surendra K. Saxena
Publisher: Springer Science & Business Media
ISBN: 1461228425
Category : Science
Languages : en
Pages : 380
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Book Description
With the rapid development of fast processors, the power of a mini-super computer now exists in a lap-top box. Quite sophisticated techniques are be coming accessible to geoscientists, thus making disciplinary boundaries fade. Chemists and physicists are no longer shying away from computational mineral ogical and material science problems "too complicated to handle." Geoscientists are willing to delve into quantitative physico-chemical methods and open those "black boxes" they had shunned for several decades but with which had learned to live. I am proud to present yet another volume in this series which is designed to break the disciplinary boundaries and bring the geoscientists closer to their chemist and physicist colleagues in achieving a common goal. This volume is the result of an international collaboration among many physical geochemists (chemists, physicists, and geologists) aiming to understand the nature of material. The book has one common theme: namely, how to determine quantitatively through theory the physico-chemical parameters of the state of a solid or fluid.
Author: Kimmo Kaski
Publisher:
ISBN:
Category : Biology
Languages : en
Pages : 262
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Book Description
Author: Clifford Dykstra
Publisher: Elsevier
ISBN: 0080456243
Category : Science
Languages : en
Pages : 1336
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Book Description
Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field
Author: David P. Landau
Publisher: Springer Science & Business Media
ISBN: 3642752349
Category : Science
Languages : en
Pages : 195
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Book Description
A broad overview of recent developments in computer simulation studies of condensed matter systems is provided in this book. Both classical and quantum systems are discussed. The contributions present new physical results and describe new simulation techniques and novel ways of interpreting simulational data. Topics covered include: - parallelization and vectorization - cellular automata, fractals and aggregation - damage spreading - molecular dynamics of proteins and rotating molecules in solids - quantum Monte Carlo studies of strongly correlated electron systems
