Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functional
Por favor, use este identificador para citar o enlazar este ítem:
http://hdl.handle.net/10045/139698
Título: | Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functional |
---|---|
Autor/es: | Rodríguez-Mayorga, Mauricio | Besalú-Sala, Pau | Pérez-Jiménez, Ángel J. | 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: | Density functional theory | Double-hybrid density functionals | Nonlinear optical properties |
Fecha de publicación: | 11-ene-2024 |
Editor: | Wiley Periodicals |
Cita bibliográfica: | Journal of Computational Chemistry. 2024, 45(13): 995-1001. https://doi.org/10.1002/jcc.27302 |
Resumen: | The effective calculation of static nonlinear optical properties requires a considerably high accuracy at a reasonable computational cost, to tackle challenging organic and inorganic systems acting as precursors and/or active layers of materials in (nano-)devices. That trade-off implies to obtain very accurate electronic energies in the presence of externally applied electric fields to consequently obtain static polarizabilities (αij) and hyper-polarizabilities (βijk and γijkl). Density functional theory is known to provide an excellent compromise between accuracy and computational cost, which is however largely impeded for these properties without introducing range-separation techniques. We thus explore here the ability of a modern (double-hybrid and range-separated) Range-Separated eXchange Quadratic Integrand Double-Hybrid exchange-correlation functional to compete in accuracy with more costly and/or tuned methods, thanks to its robust and parameter-free nature. |
Patrocinador/es: | The work in Alicante is supported by the “Ministerio de Ciencia e Innovación” of Spain (Grant No. PID2019-106114GB-I00). P. B.-S. acknowledges the financial support received from the Vrije Universiteit Amsterdam. |
URI: | http://hdl.handle.net/10045/139698 |
ISSN: | 0192-8651 (Print) | 1096-987X (Online) |
DOI: | 10.1002/jcc.27302 |
Idioma: | eng |
Tipo: | info:eu-repo/semantics/article |
Derechos: | © 2024 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC. This is an open access article under the terms of the Creative Commons Attribution-NonCommercial-NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non-commercial and no modifications or adaptations are made. |
Revisión científica: | si |
Versión del editor: | https://doi.org/10.1002/jcc.27302 |
Aparece en las colecciones: | INV - QC - Artículos de Revistas |
Archivos en este ítem:
Archivo | Descripción | Tamaño | Formato | |
---|---|---|---|---|
Rodriguez‐Mayorga_etal_2024_JComputChem.pdf | 1,11 MB | Adobe PDF | Abrir Vista previa | |
Todos los documentos en RUA están protegidos por derechos de autor. Algunos derechos reservados.