Advanced Theories and Computational Approaches to the Electronic Structure of Molecules
Advanced Theories and Computational Approaches to the Electronic Structure of Molecules:
Gespeichert in:
Bibliographische Detailangaben
Weitere Verfasser: Dykstra, Clifford E. (HerausgeberIn)
Format: Elektronisch E-Book
Sprache:English
Veröffentlicht: Dordrecht Springer Netherlands 1984
Schriftenreihe:NATO ASI Series, Series C: Mathematical and Physical Sciences 133
Schlagworte:
Chemistry
Chemistry, Physical organic
Physical Chemistry
Chemie
Molekülstruktur
Theoretische Chemie
Theorie
Elektronenstruktur
Konferenzschrift
Online-Zugang:Volltext
Beschreibung:That there have been remarkable advances in the field of molecular electronic structure during the last decade is clear not only to those working in the field but also to anyone else who has used quantum chemical results to guide their own investigations. The progress in calculating the electronic structures of molecules has occurred through the truly ingenious theoretical and methodological developments that have made computationally tractable the underlying physics of electron distributions around a collection of nuclei. At the same time there has been considerable benefit from the great advances in computer technology. The growing sophistication, declining costs and increasing accessibility of computers have let theorists apply their methods to problems in virtually all areas of molecular science. Consequently, each year witnesses calculations on larger molecules than in the year before and calculations with greater accuracy and more complete information on molecular properties. We can surely anticipate continued methodological developments of real consequence, and we can also see that the advance in computational capability is not about to slow down. The recent introduction of array processors, multiple processors and vector machines has yielded a tremendous acceleration of many types of computation, including operations typically performed in quantum chemical studies. Utilizing such new computing power to the utmost has required some new ideas and some reformulations of existing methods
Beschreibung:1 Online-Ressource (248p)
ISBN:9789400964518
9789400964532
ISSN:1389-2185
DOI:10.1007/978-94-009-6451-8

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