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

Roberto Peverati; Donald G. Truhlar

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

Roberto Peverati, Donald G. Truhlar

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

251 Scopus citations

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.

Original language	English (US)
Article number	191102
Journal	Journal of Chemical Physics
Volume	135
Issue number	19
DOIs	https://doi.org/10.1063/1.3663871
State	Published - Nov 21 2011

Bibliographical note

Funding Information:
The authors are grateful to Yan Zhao for many valuable contributions. This material is based upon work supported by the National Science Foundation under Grant No. CHE09-56776.

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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. / Peverati, Roberto; Truhlar, Donald G.
In: Journal of Chemical Physics, Vol. 135, No. 19, 191102, 21.11.2011.

Research output: Contribution to journal › Article › peer-review

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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

Abstract

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