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- W2167872912 endingPage "228" @default.
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- W2167872912 abstract "Dispersion corrections to standard Kohn–Sham density functional theory (DFT) are reviewed. The focus is on computationally efficient methods for large systems that do not depend on virtual orbitals or rely on separated fragments. The recommended approaches (van der Waals density functional and DFT-D) are asymptotically correct and can be used in combination with standard or slightly modified (short-range) exchange–correlation functionals. The importance of the dispersion energy in intramolecular cases (conformational problems and thermochemistry) is highlighted. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 211-228 DOI: 10.1002/wcms.30 This article is categorized under: Electronic Structure Theory > Density Functional Theory" @default.
- W2167872912 created "2016-06-24" @default.
- W2167872912 creator A5042863303 @default.
- W2167872912 date "2011-03-01" @default.
- W2167872912 modified "2023-10-16" @default.
- W2167872912 title "Density functional theory with London dispersion corrections" @default.
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