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Double-hybrid density functionals

Published:2014-07-25 Issue:6 Volume:4 Page:576-600
ISSN:1759-0876
Container-title:Wiley Interdisciplinary Reviews: Computational Molecular Science
language:en
Short-container-title:WIREs Comput Mol Sci

Author:

Goerigk Lars¹,Grimme Stefan²

Affiliation:

1. School of Chemistry; The University of Sydney; Sydney New South Wales Australia

2. Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie; Universität Bonn; Bonn Germany

Funder

German Academy of Sciences Leopoldina

Publisher

Wiley

Subject

Materials Chemistry,Computational Mathematics,Physical and Theoretical Chemistry,Computer Science Applications,Biochemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/wcms.1193/fullpdf

Reference185 articles.

1. Self-consistent equations including exchange and correlation effects;Kohn;Phys Rev,1965

2. The quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics;Peverati;Phil Trans R Soc A,2013

3. Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits;Perdew;J Chem Phys,2005

4. Adiabatic-connection approach to Kohn-Sham theory;Harris;Phys Rev A,1984

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