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Rung 3.5 density functionals

Authors: Benjamin G, Janesko;

Rung 3.5 density functionals

Abstract

This work proposes a new term on the “Jacob’s ladder” of approximate exchange-correlation functionals in Kohn–Sham density functional theory. In these Rung 3.5 functionals, the exchange-correlation energy density at a point depends linearly (rather than quadratically) on the nonlocal Kohn–Sham one-particle density matrix in a finite neighborhood around the point. These functionals are intermediate in complexity between the semilocal approximations of Rungs 1–3, and fully nonlocal Rung 4 approximations such as global hybrids. Rung 3.5 functionals built on the model for exchange in [B. G. Janesko, J. Chem. Phys. 131, 234111 (2009)] predict molecular thermochemistry and kinetics with accuracy intermediate between their “parent” semilocal functional and the corresponding global hybrid. The best Rung 3.5 functional presented here gives mean absolute errors of 5.7 kcal/mol for G3/99 thermochemistry, 5.2 kcal/mol for HTBH38/04 hydrogen-transfer reaction barriers, and 5.7 kcal/mol for NHTBH38/04 nonhydrogen-transfer reaction barriers, while incorporating only two empirical parameters.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
39
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Top 10%
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