Range-separated hybrid density functionals made simple
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Título: | Range-separated hybrid density functionals made simple |
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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: | Range-separated exchange | Hybrid density functionals | Nonempirical determination |
Área/s de conocimiento: | Química Física |
Fecha de publicación: | 28-may-2019 |
Editor: | AIP Publishing |
Cita bibliográfica: | The Journal of Chemical Physics. 2019, 150: 201102. doi:10.1063/1.5097164 |
Resumen: | In this communication, we present a new and simple route to derive range-separated exchange (RSX) hybrid and double hybrid density functionals in a nonempirical fashion. In line with our previous developments [Brémond et al., J. Chem. Theory Comput. 14, 4052 (2018)], we show that by imposing an additional physical constraint to the exchange-correlation energy, i.e., by enforcing to reproduce the total energy of the hydrogen atom, we are able to generalize the nonempirical determination of the range-separation parameter to a family of RSX hybrid density functionals. The success of the resulting models is illustrated by an accurate modeling of several molecular systems and properties, like ionization potentials, particularly prone to the one- and many-electron self-interaction errors. |
Patrocinador/es: | E.B. thanks ANR (Agence Nationale de la Recherche) and CGI (Commissariat à l’Investissement d’Avenir) for their financial support for this work through Labex SEAM (Science and Engineering for Advanced Materials and devices) ANR 11 LABX 086, ANR 11 IDEX 05 02. The authors acknowledge the GENCI-CINES for HPC resources (Project Nos. AP010810360 and A0040810359). |
URI: | http://hdl.handle.net/10045/92748 |
ISSN: | 0021-9606 (Print) | 1089-7690 (Online) |
DOI: | 10.1063/1.5097164 |
Idioma: | eng |
Tipo: | info:eu-repo/semantics/article |
Derechos: | © 2019 Author(s) |
Revisión científica: | si |
Versión del editor: | https://doi.org/10.1063/1.5097164 |
Aparece en las colecciones: | INV - QC - Artículos de Revistas |
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Archivo | Descripción | Tamaño | Formato | |
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2019_Bremond_etal_JChemPhys_final.pdf | 1,34 MB | Adobe PDF | Abrir Vista previa | |
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