SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functional
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Título: | SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functional |
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Autor/es: | Brémond, Éric | Pérez-Jiménez, Ángel J. | Sancho-Garcia, Juan-Carlos | Adamo, Carlo |
Grupo/s de investigación o GITE: | Química Cuántica |
Centro, Departamento o Servicio: | Universidad de Alicante. Departamento de Química Física |
Palabras clave: | SOS1-RSX-QIDH | Density functional | One-parameter spin-opposite-scaled variant | Range-separated-exchange quadratic-integrand double-hybrid |
Fecha de publicación: | 15-dic-2023 |
Editor: | AIP Publishing |
Cita bibliográfica: | The Journal of Chemical Physics. 2023, 159:234104. https://doi.org/10.1063/5.0174048 |
Resumen: | We develop and validate the SOS1-RSX-QIDH density functional, a one-parameter spin-opposite-scaled variant of the range-separated-exchange quadratic-integrand double-hybrid (RSX-QIDH) model. By entering into the family of spin-biased double hybrids, this new density functional benefits from an improved computational scaling that rivals with the one of hybrids, still conserving the accuracy of its RSX-QIDH version. As part of the latter family, this density functional is well-adapted to treat molecular systems that are particularly prone to self-interaction errors in their ground and excited states. In particular, we show that the SOS1-RSX-QIDH model is a good compromise to treat ground-state problems dealing with kinetics and has a real added value when applied to the evaluation of the excited-state properties of equilibrium and out-of-equilibrium molecular complexes. Even if spin-biased double hybrids are recognized to strongly underestimate noncovalent interactions, we notice and recommend coupling SOS1-RSX-QIDH with a nonlocal van der Waals potential, a combination that is here proved to compete with the best density-functional approximations currently in use. |
Patrocinador/es: | E.B. gratefully acknowledges ANR (Agence Nationale de la Recherche) for the financial support of this work through the MoMoPlasm project (Grant No. ANR-21-CE29-0003). He also acknowledges ANR and CGI (Commissariat à l’Investissement d’Avenir) for the financial support of this research through Labex SEAM (Science and Engineering for Advanced Materials and devices) Grant Nos. GANR-10-LABX-096, ANR-18-IDEX-0001 and acknowledges TGGC (Très Grand Centre de Calcul du CEA) for computational resources allocation (Grant No. AD010810359R1). J.C.S.G. and A.J.P.G. acknowledge the “Ministerio de Ciencia e Innovación” of Spain (Grant No. PID2019-106114GB-I00). |
URI: | http://hdl.handle.net/10045/139585 |
ISSN: | 0021-9606 (Print) | 1089-7690 (Online) |
DOI: | 10.1063/5.0174048 |
Idioma: | eng |
Tipo: | info:eu-repo/semantics/article |
Derechos: | © 2023 Author(s). Published under an exclusive license by AIP Publishing. |
Revisión científica: | si |
Versión del editor: | https://doi.org/10.1063/5.0174048 |
Aparece en las colecciones: | INV - QC - Artículos de Revistas |
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Archivo | Descripción | Tamaño | Formato | |
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Bremond_etal_2023_JChemPhys.pdf | Embargo 12 meses (acceso abierto: 16 dic. 2024) | 4,98 MB | Adobe PDF | Abrir Solicitar una copia |
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