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Accurate Thermochemistry for Large Molecules with Modern Density Functionals Read chapter Read first chapter

2015 | OriginalPaper | Chapter

Density Functional Theory Beyond the Generalized Gradient Approximation for Surface Chemistry

Author : Benjamin G. Janesko

Published in: Density Functionals

Publisher: Springer International Publishing

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Abstract

Density functional theory with generalized gradient approximations (GGAs) for the exchange-correlation density functional is widely used to model adsorption and reaction of molecules on surfaces. In other areas of computational chemistry, GGAs have largely been replaced by more accurate meta-GGA and hybrid approximations. Meta-GGAs and hybrids can ameliorate GGAs’ systematic over-delocalization of electrons and systematic underestimate of reaction barriers. This chapter discusses extensions of meta-GGAs and screened hybrids to surface chemistry. It reviews evidence that GGAs’ systematic underestimate of gas-phase reaction barriers carries over to reactions on surfaces, and that meta-GGAs and screened hybrids can improve results. It closes with recent applications and new work towards more accurate functionals for surfaces. These promising results motivate further exploration of meta-GGAs and screened hybrids for surface chemistry.

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previous chapter Accurate Thermochemistry for Large Molecules with Modern Density Functionals
next chapter Short-Range Cut-Off of the Summed-Up van der Waals Series: Rare-Gas Dimers
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Metadata
Title
Density Functional Theory Beyond the Generalized Gradient Approximation for Surface Chemistry
Author
Benjamin G. Janesko
Copyright Year
2015
Book
Density Functionals

Print ISBN: 978-3-319-19691-6

Electronic ISBN: 978-3-319-19692-3

Copyright Year: 2015

DOI
https://doi.org/10.1007/128_2014_555

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