Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasets
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Título: | Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasets |
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Autor/es: | Brémond, Éric | Rodríguez-Mayorga, Mauricio | Pérez-Jiménez, Ángel J. | Adamo, Carlo | Sancho-Garcia, Juan-Carlos |
Grupo/s de investigación o GITE: | Química Cuántica |
Centro, Departamento o Servicio: | Universidad de Alicante. Departamento de Química Física |
Palabras clave: | Quantum chemical calculations | Density functional theory | Electronic structure methods | Exchange correlation functionals |
Fecha de publicación: | 9-oct-2023 |
Editor: | AIP Publishing |
Cita bibliográfica: | The Journal of Chemical Physics. 2023, 159:141101. https://doi.org/10.1063/5.0157259 |
Resumen: | We update the Quadratic Integrand Double-Hybrid (QIDH) model [J. Chem. Phys. 141, 031101 (2014)] by incorporating the nonempirical restored-regularized Strongly Constrained and Appropriately Normed (r2SCAN) meta-generalized gradient approximation exchange-correlation functional, thus devising a robust density functional approximation free of any empirical parameter and incorporating all the constraints so far known for the exchange-correlation kernel. We assessed the new r2SCAN-QIDH expression on the GMTKN55 database and further extend its application to various types of non-covalent interactions (e.g., S66 × 8, O24 × 5). The assessment done shows that the model becomes very competitive in accuracy with respect to parent exchange-correlation functionals of any type, but without relying on any fitted parameter or numerical training. |
Patrocinador/es: | The work in Alicante is supported by the “Ministerio de Ciencia e Innovación” of Spain (Grant No. PID2019-106114GB-I00). E.B. thanks TGGC (Tres Grand Centre de Calcul du CEA) for computational resources allocation (Grant No. AD010810359R1) as well as ANR (Agence Nationale de la Recherche) and CGI (Commissariat à l’Investissement d’Avenir) for their financial support to this work through Labex SEAM (Science and Engineering for Advanced Materials and devices), Grant Nos. ANR-10-LABX-096 and ANR-18-IDEX-0001. |
URI: | http://hdl.handle.net/10045/137889 |
ISSN: | 0021-9606 (Print) | 1089-7690 (Online) |
DOI: | 10.1063/5.0157259 |
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/10.1063/5.0157259 |
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: 10 oct. 2024) | 3,84 MB | Adobe PDF | Abrir Solicitar una copia |
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