Communication: Double-hybrid functionals from adiabatic-connection:The QIDH model
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Título: | Communication: Double-hybrid functionals from adiabatic-connection:The QIDH model |
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Autor/es: | Brémond, Éric | Sancho-Garcia, Juan-Carlos | Pérez-Jiménez, Ángel J. | Adamo, Carlo |
Grupo/s de investigación o GITE: | Química Cuántica |
Centro, Departamento o Servicio: | Universidad de Alicante. Departamento de Química Física |
Palabras clave: | Double-hybrid functionals | Adiabatic-connection | QIDH model |
Área/s de conocimiento: | Química Física |
Fecha de publicación: | 17-jul-2014 |
Editor: | American Institute of Physics |
Cita bibliográfica: | Journal of Chemical Physics. 2014, 141: 031101. doi:10.1063/1.4890314 |
Resumen: | A new approach stemming from the adiabatic-connection (AC) formalism is proposed to derive parameter-free double-hybrid (DH) exchange-correlation functionals. It is based on a quadratic form that models the integrand of the coupling parameter, whose components are chosen to satisfy several well-known limiting conditions. Its integration leads to DHs containing a single parameter controlling the amount of exact exchange, which is determined by requiring it to depend on the weight of the MP2 correlation contribution. Two new parameter-free DHs functionals are derived in this way, by incorporating the non-empirical PBE and TPSS functionals in the underlying expression. Their extensive testing using the GMTKN30 benchmark indicates that they are in competition with state-of-the-art DHs, yet providing much better self-interaction errors and opening a new avenue towards the design of accurate double-hybrid exchange-correlation functionals departing from the AC integrand. |
Patrocinador/es: | J.C.S.G. and A.J.P.J. thank the “Ministerio de Educación y Ciencia” of Spain and the “European Regional Development Fund” through project CTQ2011-27253 for financial and computational support. |
URI: | http://hdl.handle.net/10045/39335 |
ISSN: | 0021-9606 (Print) | 1089-7690 (Online) |
DOI: | 10.1063/1.4890314 |
Idioma: | eng |
Tipo: | info:eu-repo/semantics/article |
Derechos: | Copyright © 2014 American Institute of Physics |
Revisión científica: | si |
Versión del editor: | http://dx.doi.org/10.1063/1.4890314 |
Aparece en las colecciones: | INV - QC - Artículos de Revistas |
Archivos en este ítem:
Archivo | Descripción | Tamaño | Formato | |
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JCP-141-2014-031101.pdf | 166,38 kB | Adobe PDF | Abrir Vista previa | |
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