Authors:
- Summarizes some of the latest advances in the development of density functional approximations
- Discusses the theoretical bases of the doubly hybrid density functionals (DHDFs)
- Demonstrates their functional performance using some well-established benchmarking data sets
- Highlights some fundamental issues in the ground state Kohn-Sham DFT
Part of the book series: SpringerBriefs in Molecular Science (BRIEFSMOLECULAR)
Buy it now
Buying options
Tax calculation will be finalised at checkout
Other ways to access
This is a preview of subscription content, log in via an institution to check for access.
About this book
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.
Authors and Affiliations
-
Department of Chemistry, Fudan University, Shanghai, People's Republic of China
Igor Ying Zhang, Xin Xu
About the authors
Dr. Igor Ying Zhang received his B.Sc. in Chemistry from Xiamen University, China in 2003. He later received his D.Sc. in Chemistry at the same university in 2010 and completed his Ph. D. in Chemistry at the Royal Institute of Technology (KTH), Sweden in 2011, where he was an exchange student. From 2011 to 2012, he was a research assistant at Fudan University, China. In May 2012, he became a postdoctoral researcher at the Max Planck Society’s Fritz Haber Institute in Berlin, Germany. He was a principle investigator for development of the XYG3 density functional.
Prof. Xin Xu received his D. Sc. in Chemistry from Xiamen University in 1991. After a postdoctoral stay at Fujian Institute of Research on the Structure of Matter, Academia Sinica, he was appointed as an associated professor in 1993 and was promoted to a full professor in 1995 at the Department of Chemistry, Xiamen University. He was also affiliated to the State Key Lab of Physical Chemistry on Solid Surfaces (PCOSS), China, where he acted as deputy director from 1996 to 2003. He was appointed the Lu-Jia-Xi Chair Professor of Xiamen University in 2006. From 2010, he has served at Fudan University as a Chair Professor and was elected as the Chang-Jiang professor in 2012. He has been a visiting professor at Kyoto University, Japan; California Institute of Technology, USA; Université de Lyon, CNRS, and Ecole Normale Supérieure of Lyon, France; etc. His research interests involve the development of density functionals and linear scaling quantum chemical methods, as well as the modeling of reaction mechanisms on the solid surfaces and in solutions.
Bibliographic Information
Book Title: A New-Generation Density Functional
Book Subtitle: Towards Chemical Accuracy for Chemistry of Main Group Elements
Authors: Igor Ying Zhang, Xin Xu
Series Title: SpringerBriefs in Molecular Science
DOI: https://doi.org/10.1007/978-3-642-40421-4
Publisher: Springer Berlin, Heidelberg
eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)
Copyright Information: The Author(s) 2014
Softcover ISBN: 978-3-642-40420-7Published: 04 December 2013
eBook ISBN: 978-3-642-40421-4Published: 19 November 2013
Series ISSN: 2191-5407
Series E-ISSN: 2191-5415
Edition Number: 1
Number of Pages: IX, 110
Number of Illustrations: 16 b/w illustrations, 15 illustrations in colour
Topics: Theoretical and Computational Chemistry, Quantum Physics, Computer Appl. in Life Sciences, Computer Applications in Chemistry