Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew’s Ladder of Density-Functional Approximations
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Título: | Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew’s Ladder of Density-Functional Approximations |
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Autor/es: | Brémond, Éric | Tognetti, Vincent | Chermette, Henry | Sancho-Garcia, Juan-Carlos | Joubert, Laurent | Adamo, Carlo |
Grupo/s de investigación o GITE: | Química Cuántica |
Centro, Departamento o Servicio: | Universidad de Alicante. Departamento de Química Física |
Palabras clave: | Electronic energy | Local property errors | QTAIM critical points | Perdew’s ladder | Density-functional approximations |
Área/s de conocimiento: | Química Física |
Fecha de publicación: | 27-dic-2021 |
Editor: | American Chemical Society |
Cita bibliográfica: | Journal of Chemical Theory and Computation. 2022, 18(1): 293-308. https://doi.org/10.1021/acs.jctc.1c00981 |
Resumen: | 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. |
Patrocinador/es: | E.B. and V.T. gratefully acknowledge GDR 3333 RFCT CNRS for their financial support through the call for proposals “Soutien á des collaborations scientifiques”. E.B. thanks ANR (Agence Nationale de la Recherche) and CGI (Commissariat á l’Investissement d’Avenir) for their financial support of this work through Labex SEAM (Science and Engineering for Advanced Materials and devices) ANR-10-LABX-096 and ANR-18-IDEX-0001. V.T. and L.J. thank the Labex SynOrg (ANR-11-2ABX-0029) for funding. The authors acknowledge the GENCI-CINES and the CRIANN centers for HPC resources (Projects A0080810359 and A0100810359) just like the local P3MB HPC platform of Université de Paris (ANR-18-IDEX-0001). |
URI: | http://hdl.handle.net/10045/120752 |
ISSN: | 1549-9618 (Print) | 1549-9626 (Online) |
DOI: | 10.1021/acs.jctc.1c00981 |
Idioma: | eng |
Tipo: | info:eu-repo/semantics/article |
Derechos: | © 2021 American Chemical Society |
Revisión científica: | si |
Versión del editor: | https://doi.org/10.1021/acs.jctc.1c00981 |
Aparece en las colecciones: | INV - QC - Artículos de Revistas |
Archivos en este ítem:
Archivo | Descripción | Tamaño | Formato | |
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Bremond_etal_2022_JChemTheoryComput_final.pdf | Versión final (acceso restringido) | 2,22 MB | Adobe PDF | Abrir Solicitar una copia |
Bremond_etal_2022_JChemTheoryComput_preprint.pdf | Preprint (acceso abierto) | 1,04 MB | Adobe PDF | Abrir Vista previa |
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