DOI: 10.1002/wcms.30. Density functional theory with London dispersion corrections

Density functional theory with London dispersion corrections

10.1002/wcms.30

Crossref journal-article

Wiley

WIREs Computational Molecular Science (311)

Abstract

AbstractDispersion 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.30This article is categorized under: Electronic Structure Theory > Density Functional Theory

Bibliography

Grimme, S. (2011). Density functional theory with London dispersion corrections. WIREs Computational Molecular Science, 1(2), 211â228. Portico.

Authors 1

Stefan Grimme (first)

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Dates

Type	When
Created	14 years, 2 months ago (June 25, 2011, 6:53 p.m.)
Deposited	1 year, 11 months ago (Sept. 6, 2023, 12:13 p.m.)
Indexed	11 minutes ago (Sept. 3, 2025, 6:47 a.m.)
Issued	14 years, 6 months ago (March 1, 2011)
Published	14 years, 6 months ago (March 1, 2011)
Published Online	14 years, 5 months ago (March 16, 2011)
Published Print	14 years, 6 months ago (March 1, 2011)

Funders 0

None

BibTeX

@article{Grimme_2011, title={Density functional theory with London dispersion corrections}, volume={1}, ISSN={1759-0884}, url={http://dx.doi.org/10.1002/wcms.30}, DOI={10.1002/wcms.30}, number={2}, journal={WIREs Computational Molecular Science}, publisher={Wiley}, author={Grimme, Stefan}, year={2011}, month=mar, pages={211–228} }

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