DOI: 10.1063/1.3663871. Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry

Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry

10.1063/1.3663871

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We extend our recent SOGGA11 approximation to the exchange-correlation functional to include a percentage of Hartree-Fock exchange. The new functional, called SOGGA11-X, has better overall performance for a broad chemical database than any previously available global hybrid generalized gradient approximation, and in addition it satisfies an extra physical constraint in that it is correct to second order in the density-gradient.

Bibliography

Peverati, R., & Truhlar, D. G. (2011). Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry. The Journal of Chemical Physics, 135(19).

Authors 2

Roberto Peverati (first)
Donald G. Truhlar (additional)

References 52 Referenced 272

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Dates

Type	When
Created	13 years, 9 months ago (Nov. 22, 2011, 6:20 p.m.)
Deposited	2 years, 2 months ago (June 25, 2023, 7:58 p.m.)
Indexed	3 weeks ago (Aug. 12, 2025, 6:11 p.m.)
Issued	13 years, 9 months ago (Nov. 21, 2011)
Published	13 years, 9 months ago (Nov. 21, 2011)
Published Online	13 years, 9 months ago (Nov. 21, 2011)
Published Print	13 years, 9 months ago (Nov. 21, 2011)

Funders 1

National Science Foundation 10.13039/100000001
Region: Americas
gov (National government)
Labels4
1. U.S. National Science Foundation
2. NSF
3. US NSF
4. USA NSF
Awards1
1. CHE09-56776

BibTeX

@article{Peverati_2011, title={Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry}, volume={135}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3663871}, DOI={10.1063/1.3663871}, number={19}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Peverati, Roberto and Truhlar, Donald G.}, year={2011}, month=nov }

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