Use of Factorial Design for Calculation of Second Hyperpolarizabilities.

ABSTRACT: There has been considerable scientific interest in third-order nonlinear optical materials for photonic applications. In particular, materials exhibiting a strong electronic optical Kerr effect serve as essential components in the ultrafast nonlinear photonic devices and are instrumental in the development of all-optical signal processing technologies. Therefore, the accurate prediction of material-relevant properties, such as second hyperpolarizabilities, remains a key topic in the search for efficient photonic materials. However, the field standards in quantum chemical computation are still inconsistent, as studies often lack a firm statistical foundation. This work presents a comprehensive in silico investigation based on multiple full-factorial experiments, aiming to clarify the streng

SUBMITTER: Mihailovs I 

PROVIDER: S-EPMC12430289 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature