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Communication: DFT treatment of strong correlation in 3d transition-metal diatomics
Erin R Johnson1, Axel D Becke1
1Department of Chemistry, Dalhousie University, 6274 Coburg Rd., P.O. Box 15000, Halifax, Nova Scotia B3H 4R2, Canada.
Abstract:
Bonds between, and to, transition-metal atoms often involve strong electron correlation which cannot be handled by conventional density-functional-theory approximations. The recent "B13" functional of Becke [J. Chem. Phys. 138, 074109 (2013) and J. Chem. Phys. 138, 161101 (2013)] models dynamic, static, and strong correlation in an exact-exchange-based framework. We test B13 on bond energies of transition-metal diatomics in this work, with promising results.
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