Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules: 277 (Nato Science Series C:) - Tapa blanda

 
9789401069151: Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules: 277 (Nato Science Series C:)
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ISBN 10: 9401069158 ISBN 13: 9789401069151
Editorial: Springer, 2011

Sinopsis

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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Reseña del editor

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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Editorial
Springer
Año de publicación
2011
Idioma
Inglés
ISBN 10 
9401069158
ISBN 13 
9789401069151
Encuadernación
Tapa blanda
Número de páginas
456
Editor
Laganà Antonio
Contacto del fabricante
no disponible
Persona responsable
CMN Printpool Inh. Mathis Neumann
https://www.also.com/ec/cms5/en_6000/6000/index.jsp

Friedrich-Karl-Str. 9
Hamburg
Alemania

Otras ediciones populares con el mismo título

9780792302261: Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules: 277 (NATO Science Series C)

Edición Destacada

ISBN 10:  0792302265 ISBN 13:  9780792302261
Editorial: Kluwer Academic Publishers, 1989
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