Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functional.

Autor: Rodríguez-Mayorga M; Department of Physical Chemistry, University of Alicante, Alicante, Spain.; Université Grenoble Alpes, CNRS, Inst. NÉEL, Grenoble, France., Besalú-Sala P; Department of Chemistry and Pharmaceutical Sciences, Amsterdam Institute for Molecular and Life Sciences (AIMMS), Vrije Universiteit Amsterdam, Amsterdam, The Netherlands., Pérez-Jiménez ÁJ; Department of Physical Chemistry, University of Alicante, Alicante, Spain., Sancho-García JC; Department of Physical Chemistry, University of Alicante, Alicante, Spain.
Jazyk: angličtina
Zdroj: Journal of computational chemistry [J Comput Chem] 2024 May 15; Vol. 45 (13), pp. 995-1001. Date of Electronic Publication: 2024 Jan 11.
DOI: 10.1002/jcc.27302
Abstrakt: 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 ( α i j ) and hyper-polarizabilities ( β i j k and γ i j k l ). 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.
(© 2024 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.)
Databáze: MEDLINE
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