A New-Generation Density Functional Towards Chemical Accuracy for Chemistry of Main Group Elements /

• Main Authors: Zhang, Igor Ying (Author), Xu, Xin (Author)
• Corporate Author: SpringerLink (Online service)
• Format: Electronic eBook
• Language: English
• Published: Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer, 2014.
• Series: SpringerBriefs in Molecular Science,
• Subjects: Chemistry.; Chemoinformatics.; Chemistry, Physical and theoretical.; Bioinformatics.; Computational biology.; Quantum physics.; Theoretical and Computational Chemistry.; Quantum Physics.; Computer Appl. in Life Sciences.; Computer Applications in Chemistry.

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 interacti...

Table of Contents:

• 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.