Name: Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules (en Inglés)
SKU: 58620448
Price: 65.07 USD
Availability: InStock
Author: Laganà, Antonio
ISBN: 9789401069151

portada Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules (en Inglés)

Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules (en Inglés)

Formato

Libro Físico

Editorial

Springer

Autor

Laganà, Antonio

Idioma

Inglés

N° páginas

452

Encuadernación

Tapa Blanda

Dimensiones

24.4x17x2.4 cm

Peso

0.72 kg.

ISBN13

9789401069151

Categorías

Física matemática
Química física
Jardinería

Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules (en Inglés)

Laganà, Antonio (Autor) · Springer · Tapa Blanda

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Reseña del libro "Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules (en Inglés)"

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.