Machine Learning Guided Discovery of Non-Linear Optical Materials (Adv. Theory Simul. 2/2025)

Abstract

In article 2400463, Sownyak Mondal and Raheel Hammad use predictive modeling to identify new nonlinear optical (NLO) materials, using refractive index as a proxy. It focuses on non-centrosymmetric materials with optimal hardness and bandgap properties, which are validated through density functional theory, successfully confirming several established NLO materials and enhancing solid-state laser performance.