Algorithms and Computer Codes for Atomic and Molecular Quantum Scattering Theory
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Page : 434 pages
File Size : 40,41 MB
Release : 1979
Category : Algorithms
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Author :
Publisher :
Page : 434 pages
File Size : 40,41 MB
Release : 1979
Category : Algorithms
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Author :
Publisher :
Page : 403 pages
File Size : 32,73 MB
Release : 1979*
Category : Algorithms
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Page : pages
File Size : 12,11 MB
Release : 1979
Category : Algorithms
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Page : pages
File Size : 41,78 MB
Release : 1979
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The goals of this workshop are to identify which of the existing computer codes for solving the coupled equations of quantum molecular scattering theory perform most efficiently on a variety of test problems, and to make tested versions of those codes available to the chemistry community through the NRCC software library. To this end, many of the most active developers and users of these codes have been invited to discuss the methods and to solve a set of test problems using the LBL computers. The first volume of this workshop report is a collection of the manuscripts of the talks that were presented at the first meeting held at the Argonne National Laboratory, Argonne, Illinois June 25-27, 1979. It is hoped that this will serve as an up-to-date reference to the most popular methods with their latest refinements and implementations.
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Page : 704 pages
File Size : 15,64 MB
Release : 1995
Category : Aeronautics
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Page : 886 pages
File Size : 11,86 MB
Release : 1992
Category : Power resources
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Author : Stephen Wilson
Publisher : Springer Science & Business Media
Page : 256 pages
File Size : 43,36 MB
Release : 2013-12-01
Category : Science
ISBN : 1461574161
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 : Timothy Glen Mattson
Publisher :
Page : 400 pages
File Size : 48,57 MB
Release : 1985
Category : Quantum chemistry
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Author : Gabriel G Balint-Kurti
Publisher : Royal Society of Chemistry
Page : 295 pages
File Size : 15,93 MB
Release : 2015-07-02
Category : Science
ISBN : 1782620192
Almost 100 years have passed since Trautz and Lewis put forward their collision theory of molecular processes. Today, knowledge of molecular collisions forms a key part of predicting and understanding chemical reactions. This book begins by setting out the classical and quantum theories of atom-atom collisions. Experimentally observable aspects of the scattering processes; their relationship to reaction rate constants and the experimental methods used to determine them are described. The quantum mechanical theory of reactive scattering is presented and related to experimental observables. The role of lasers in the measurement and analysis of reactive molecular collisions is also discussed. Written with postgraduates and newcomers to the field in mind, mathematics is kept to a minimum, and readers are guided to appendices and further reading to gain a deeper understanding of the mathematics involved.
Author : David Winston Schwenke
Publisher :
Page : 498 pages
File Size : 32,4 MB
Release : 1985
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