Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions

Yan Zhao, Nathan E. Schultz, D. G. Truhlar

Research output: Contribution to journalArticlepeer-review

852 Scopus citations

Abstract

By incorporating kinetic-energy density in a balanced way in the exchange and correlational functionals and removing self-correlation effects, we have designed a density functional that is broadly applicable to organometallic, inorganometallic, and nonmetallic bonding, thermochemistry, thermochemical kinetics, and noncovalent interactions as well as satisfying the uniform electron gas limit. The average error is reduced by a factor of 1.3 compared with the best previously available functionals, but even more significantly, we find a functional that has a high accuracy for all four categories of interaction.

Original languageEnglish (US)
Article number161103
JournalJournal of Chemical Physics
Volume123
Issue number16
DOIs
StatePublished - 2005

Bibliographical note

Funding Information:
This work was supported in part by the National Science Foundation and the U.S. Department of Defense.

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