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

Research output: Contribution to journalArticlepeer-review

193 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 languageEnglish (US)
Article number191102
JournalJournal of Chemical Physics
Volume135
Issue number19
DOIs
StatePublished - 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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