Rodríguez-Mayorga, Mauricio, Besalú-Sala, Pau, Pérez-Jiménez, Ángel J., Sancho-Garcia, Juan-Carlos
Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functional
Journal of Computational Chemistry. 2024, 45(13): 995-1001. https://doi.org/10.1002/jcc.27302
URI: http://hdl.handle.net/10045/139698
DOI: 10.1002/jcc.27302
ISSN: 0192-8651 (Print)
Abstract: 
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.
Keywords:Density functional theory, Double-hybrid density functionals, Nonlinear optical properties
Wiley Periodicals
info:eu-repo/semantics/article