Non-empirical double-hybrid density functionals as reliable tools for electronic structure calculations
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Título: | Non-empirical double-hybrid density functionals as reliable tools for electronic structure calculations |
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Autor/es: | Sancho-Garcia, Juan-Carlos | Brémond, Éric | Pérez-Jiménez, Ángel J. | Ciofini, Ilaria | Adamo, Carlo |
Grupo/s de investigación o GITE: | Química Cuántica |
Centro, Departamento o Servicio: | Universidad de Alicante. Departamento de Química Física |
Palabras clave: | Non-empirical double-hybrid functionals | PBE-QIDH | Range-separation exchange | PBE0-DH |
Fecha de publicación: | 28-oct-2022 |
Editor: | IOP Publishing |
Cita bibliográfica: | Electronic Structure. 2022, 4: 043001. https://doi.org/10.1088/2516-1075/ac9942 |
Resumen: | The development of universal and accurate approximations for electronic structure calculations lies at the central core of (past and modern) research in theoretical and computational chemistry. For that purpose, any reliable method needs to treat in a balanced way exchange and correlation effects arising from the intricate structure of matter at the nanoscopic level. Following this principle, we have developed a set of non-empirical (double-hybrid) density functional expressions, minimizing the parameterization and also widely applicable even for systems of considerable size, while being accurate enough to compete with wavefunction methods or even matching experimental information. The underlying expressions are now implemented in many available codes worldwide, then allowing the access to the whole set of key properties needed for addressing chemical structure, reactivity, and bonding, at all nanostructured levels and/or states of matter. Additionally, the recent extension to excited states through a time-dependent (linear-response) formalism also allows one to deal with photochemistry, photophysical, and related properties. Therefore, this family of methods can now be successfully applied to organic, inorganic, or biomolecular compounds, or any other complex system, within an affordable computational effort. |
Patrocinador/es: | The work in Alicante is supported by Project PID2019-106114GB-I00 (‘Ministerio de Ciencia e Innovación’). EB thanks 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, ANR-18-IDEX-0001 and ANR-21-CE29-0003. IC gratefully acknowledge support from the European Research Council (ERC) for Grant Agreement No. 648558 (STRIGES CoG). The authors thank the GENCI-CINES for HPC resources (Project No. A0100810359). |
URI: | http://hdl.handle.net/10045/129169 |
ISSN: | 2516-1075 |
DOI: | 10.1088/2516-1075/ac9942 |
Idioma: | eng |
Tipo: | info:eu-repo/semantics/article |
Derechos: | © 2022 IOP Publishing Ltd |
Revisión científica: | si |
Versión del editor: | https://doi.org/10.1088/2516-1075/ac9942 |
Aparece en las colecciones: | Investigaciones financiadas por la UE INV - QC - Artículos de Revistas |
Archivos en este ítem:
Archivo | Descripción | Tamaño | Formato | |
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Sancho-Garcia_etal_2022_ElectronStruct_final.pdf | Versión final (acceso restringido) | 2,49 MB | Adobe PDF | Abrir Solicitar una copia |
Sancho-Garcia_etal_2022_ElectronStruct_accepted.pdf | Accepted Manuscript (acceso abierto) | 1,57 MB | Adobe PDF | Abrir Vista previa |
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