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A New-Generation Density Functional

Towards Chemical Accuracy for Chemistry of Main Group Elements

  • Igor Ying Zhang
  • Xin Xu

Part of the SpringerBriefs in Molecular Science book series (BRIEFSMOLECULAR)

Table of contents

  1. Front Matter
    Pages i-ix
  2. Igor Ying Zhang, Xin Xu
    Pages 1-24
  3. Igor Ying Zhang, Xin Xu
    Pages 79-101
  4. Igor Ying Zhang, Xin Xu
    Pages 103-110

About this book

Introduction

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.

Keywords

Ab initio Methods Bond Dissociation Enthalpy Density Functional Theory Doubly Hybrid Density Functional First Principles Calculation Heats of Formation Nonbonded Interaction Reaction Barrier Heights

Authors and affiliations

  • Igor Ying Zhang
    • 1
  • Xin Xu
    • 2
  1. 1.Department of ChemistryFudan UniversityShanghaiPeople's Republic of China
  2. 2.Department of ChemistryFudan UniversityShanghaiPeople's Republic of China

Bibliographic information

  • DOI https://doi.org/10.1007/978-3-642-40421-4
  • Copyright Information The Author(s) 2014
  • Publisher Name Springer, Berlin, Heidelberg
  • eBook Packages Chemistry and Materials Science
  • Print ISBN 978-3-642-40420-7
  • Online ISBN 978-3-642-40421-4
  • Series Print ISSN 2191-5407
  • Series Online ISSN 2191-5415
  • Buy this book on publisher's site