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

Zhang, Igor Ying,; Xu, Xin,

doi:10.1007/978-3-642-40421-4

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

Zhang, Igor Ying, author.; Xu, Xin, author.

2014

QD462.6.D45

Available Online

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Title

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

Author

Zhang, Igor Ying, author.

ISBN

9783642404214 electronic book
3642404219 electronic book
9783642404207

DOI

https://doi.org/10.1007/978-3-642-40421-4

Published

Heidelberg : Springer, 2014.

Language

English

Description

1 online resource (ix, 110 pages) : illustrations (some color).

Item Number

10.1007/978-3-642-40421-4 doi

Call Number

QD462.6.D45

Dewey Decimal Classification

541/.28

Summary

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.

Bibliography, etc. Note

Includes bibliographical references.

Access Note

Access limited to authorized users.

Source of Description

Description based on online resource; title from PDF title page (SpringerLink, viewed November 25, 2013).

Added Author

Xu, Xin, author.

Series

SpringerBriefs in molecular science, 2191-5407

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Online Access