Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functional
JOURNAL OF COMPUTATIONAL CHEMISTRY(2024)
摘要
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 (alpha ij$$ {\alpha}_{ij} $$) and hyper-polarizabilities (beta ijk$$ {\beta}_{ijk} $$ and gamma ijkl$$ {\gamma}_{ijkl} $$). 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.
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关键词
density functional theory,double-hybrid density functionals,nonlinear optical properties
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