Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew’s Ladder of Density-Functional Approximations
| Autor: | Éric Brémond, Vincent Tognetti, Henry Chermette, Juan Carlos Sancho-García, Laurent Joubert, Carlo Adamo |
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| Přispěvatelé: | Universidad de Alicante. Departamento de Química Física, Química Cuántica |
| Rok vydání: | 2021 |
| Předmět: |
010304 chemical physics
Density-functional approximations 0103 physical sciences Local property errors QTAIM critical points Perdew’s ladder Química Física Physical and Theoretical Chemistry 010402 general chemistry Electronic energy 01 natural sciences 0104 chemical sciences Computer Science Applications |
| Zdroj: | RUA. Repositorio Institucional de la Universidad de Alicante Universidad de Alicante (UA) |
| ISSN: | 1549-9626 1549-9618 |
| Popis: | 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. 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). |
| Databáze: | OpenAIRE |
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