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Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew’s Ladder of Density-Functional Approximations

Abstract : We investigate the relationships between electron-density and electronic-energy errors produced by modern exchange-correlation density-functional approximations belonging to all of the rungs of Perdew's ladder. To this aim, a panel of relevant (semi)local properties evaluated at critical points of the electron-density field (as defined within the framework of Bader's atoms-in-molecules theory) are computed on a large selection of molecular systems involved in thermodynamic, kinetic, and noncovalent interaction chemical databases using density functionals developed in a nonempirical and minimally and highly parametrized fashion. The comparison of their density-and energy-based performance, also discussed in terms of density-driven errors, casts light on the strengths and weaknesses of the most recent and efficient density-functional approximations.
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https://hal.archives-ouvertes.fr/hal-03519879
Contributor : Agnès Bussy Connect in order to contact the contributor
Submitted on : Monday, January 10, 2022 - 5:06:40 PM
Last modification on : Thursday, April 7, 2022 - 1:58:27 PM

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Eric Brémond, Vincent Tognetti, Henry Chermette, Juan Carlos Sancho-García, Laurent Joubert, et al.. Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew’s Ladder of Density-Functional Approximations. Journal of Chemical Theory and Computation, American Chemical Society, 2022, pp.acs.jctc.1c00981. ⟨10.1021/acs.jctc.1c00981⟩. ⟨hal-03519879⟩

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