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Record Nr. |
UNINA9910143988603321 |
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Titolo |
Reviews in computational chemistry III / / edited by Kenny B. Lipkowitz and Donald B. Boyd |
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Pubbl/distr/stampa |
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New York, NY, : VCH, c1992 |
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ISBN |
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1-282-30842-4 |
9786612308420 |
0-470-12580-2 |
0-470-12607-8 |
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Descrizione fisica |
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1 online resource (290 p.) |
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Collana |
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Reviews in computational chemistry ; ; 3 |
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Altri autori (Persone) |
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LipkowitzKenny B |
BoydDonald B |
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Disciplina |
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Soggetti |
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Chemistry - Data processing |
Chemistry - Mathematics |
Electronic books. |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Note generali |
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Description based upon print version of record. |
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Nota di bibliografia |
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Includes bibliographical references and indexes. |
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Nota di contenuto |
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Reviews in Computational Chemistry 111; Contents; Optimization Methods in Computational Chemistry; Introduction; Mathematical Preliminaries; Notation; Problem Statement; Matrix Characteristics; Conditions at Minima; Analysis of Functions; Basic Approaches to Large-Scale Optimization; Size and Space Limitations; Search Techniques; Local and Global Methods; Basic Descent Structure of Local Methods; Descent Directions; Line Search and Trust Region Steps; Convergence Criteria; Convergence Characterization; Nonderivative Methods; Gradient Methods; Steepest Descent; Conjugate Gradient |
PreconditioningNonlinear Conjugate Gradient; Newton Methods; Overview; Discrete Newton; Quasi-Newton; Truncated Newton; Perspective and Computational Examples; Comparisons; Numerical Example I: Rosenbrock Minimization; Numerical Example II: Deoxycytidine; Numerical Example III: Water Clusters; New Technologies; Acknowledgments; References; Predicting Three-Dimensional Structures of Oligopeptides; Introduction; Theoretical |
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