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Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules: 277 (NATO Science Series C) - Hardcover
Inhaltsangabe
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.
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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.
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Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules (Nato Asi Series C : Mathematical and Physical Sciences, Vol. 277)
Verlag:
Kluwer Academic Publishers, 1989
ISBN 10: 0792302265
ISBN 13: 9780792302261
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Zustand: Good. *Price HAS BEEN REDUCED by 10% until Monday, Sept. 1 (holiday Sale Item)* 441 pp., hardcover, ex library, else text clean & binding tight. - If you are reading this, this item is actually (physically) in our stock and ready for shipment once ordered. We are not bookjackers. Buyer is responsible for any additional duties, taxes, or fees required by recipient's country. Bestandsnummer des Verkäufers ZB400420
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Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules (Nato Science Series C: (277))
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Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules
Verlag:
Secaucus, New Jersey, U.S.A.: Kluwer Academic Pub, 1989
ISBN 10: 0792302265
ISBN 13: 9780792302261
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Hardcover
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Hardcover. Zustand: Fine. Hardcover in fine condition. Bestandsnummer des Verkäufers 5786
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