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Author: Uwe Harms
Publisher: Springer Science & Business Media
ISBN: 3642501753
Category : Science
Languages : en
Pages : 170
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Book Description
Ottobrunn, November 19-20, 1990
Author: Uwe Harms
Publisher: Springer Science & Business Media
ISBN: 3642501753
Category : Science
Languages : en
Pages : 170
Get Book Here
Book Description
Ottobrunn, November 19-20, 1990
Author: Uwe Harms
Publisher:
ISBN: 9783642501760
Category :
Languages : en
Pages : 180
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Book Description
Author: Uwe Harms
Publisher: Springer Science & Business Media
ISBN: 3642759173
Category : Science
Languages : en
Pages : 142
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Book Description
This volume represents the contributions of the 1989 IABG workshop on supercomputers and chemistry.
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: 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: Vladimir Voevodin
Publisher: Springer Nature
ISBN: 3030646165
Category : Computers
Languages : en
Pages : 660
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Book Description
This book constitutes the refereed post-conference proceedings of the 6th Russian Supercomputing Days, RuSCDays 2020, held in Moscow, Russia, in September 2020.* The 51 revised full and 4 revised short papers presented were carefully reviewed and selected from 106 submissions. The papers are organized in the following topical sections: parallel algorithms; supercomputer simulation; HPC, BigData, AI: architectures, technologies, tools; and distributed and cloud computing. * The conference was held virtually due to the COVID-19 pandemic.
Author: Stephen Wilson
Publisher: Springer Science & Business Media
ISBN: 1461574161
Category : Science
Languages : en
Pages : 256
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Book Description
Recent years have seen the proliferation of new computer designs that employ parallel processing in one form or another in order to achieve maximum performance. Although the idea of improving the performance of computing machines by carrying out parts of the computation concurrently is not new (indeed, the concept was known to Babbage ), such machines have, until fairly recently, been confined to a few specialist research laboratories. Nowadays, parallel computers are commercially available and they are finding a wide range of applications in chemical calculations. The purpose of this volume is to review the impact that the advent of concurrent computation is already having, and is likely to have in the future, on chemical calculations. Although the potential of concurrent computation is still far from its full realization, it is already clear that it may turn out to be second in importance only to the introduction of the electronic digital computer itself.
Author: J.T. Devreese
Publisher: Springer Science & Business Media
ISBN: 1461306590
Category : Technology & Engineering
Languages : en
Pages : 253
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Book Description
The International Workshop on "The Use of Supercomputers in Theoretical Science" took place on November 29 and 30, 1989 at the University of Antwerp (UIA), Antwerpen, Belgium. It was the fifth in a series of workshops, the first of which took place in 1984. The principal aim of these workshops is to present the state-of-the-art in scientific large scale and high speed computation. Computational science has developed into a third methodology equally important now as its theoretical and experimental companions. Gradually academic researchers acquired access to a variety of supercomputers and as a consequence computational science has become a major tool for their work. It is a pleasure to thank the Belgian National Science Foundation (NFWO-FNRS) and the Ministry of Scientific Affairs for sponsoring the workshop. It was organized both in the framework of the Third Cycle "Vectorization, Parallel Processing and Supercomputers" and the "Governemental Program in Information Technology"~ We also very much would like to thank the University of Antwerp (Universitaire Instelling Antwerpen - UIA) for financial and material support. Special thanks are due to Mrs. H. Evans for the typing and editing of the manuscripts and for the preparation of the author and subject index.
Author: Uwe Harms
Publisher: Springer Verlag
ISBN: 9780387529158
Category : Science
Languages : en
Pages : 142
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Book Description
Author: Antonio Laganà
Publisher: Springer Science & Business Media
ISBN: 9400909454
Category : Science
Languages : en
Pages : 436
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Book Description
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.
