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Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew's Ladder of
Éric Brémond1, Vincent Tognetti2, Henry Chermette3
1Université de Paris, ITODYS, CNRS, F-75006 Paris, France.
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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