A new-generation density functional : towards chemical accuracy for chemistry of main group elements / / Igor Ying Zhang, Xin Xu

• Autore: Zhang Igor Ying
• Pubblicazione: Heidelberg, Germany : , : Springer, , 2014
• Edizione: 1st ed. 2014.
• Descrizione fisica: 1 online resource (ix, 110 pages) : illustrations (some color)
• Disciplina: 531.14
• Soggetto topico: Density functionals
• Persona (resp. second.): XuXin
• Note generali: "ISSN: 2191-5407."; "ISSN: 2191-5415 (electronic)."
• Nota di bibliografia: Includes bibliographical references.
• Nota di contenuto: An overview of modern density functional theory (DFT) -- A new generation of doubly hybrid density functionals (DHDFs) -- Benchmarking the performance of DHDFs for the main group chemistry -- XYG3 results for some selected applications -- Concluding remarks.
• Sommario/riassunto: A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements covers the most recent progress in the development of a new generation of density functional theory (DFT) for accurate descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of main group molecules. In this book, the authors present the doubly hybrid density functionals (DHDFs), which dramatically improve the accuracy for predictions of critical properties by including the role of the virtual (unoccupied) orbitals. The authors not only discuss the theoretical bases of three classes of DHDFs but also demonstrate their performance using some well-established benchmarking data sets.
• Titolo autorizzato: A New-Generation Density Functional
• ISBN: 3-642-40421-9
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Lingua di pubblicazione: Inglese
• Record Nr.: 9910298461903321
• Lo trovi qui: Univ. Federico II
• Serie: SpringerBriefs in molecular science.