Zhihua Yang

Accelerating theDiscovery of Deep-Ultraviolet NonlinearOptical Materials by Combining Machine Learning Interatomic Potentialswith First-Principles Calculations: A Case of LiB2O3F

Abstract Discovering deep-ultraviolet (deep-UV) nonlinear optical (NLO) crystals is hampered by the vast structural search space and the cost of first-principles screening. Here, we establish an integrated framework coupling machine learning interatomic potential (MLIP) construct...

Designing Novel Solar‐Blind Ultraviolet Nonlinear Optical Crystals Based on Local Proton Distribution Complementary Effect

ABSTRACT Dipolar π‐conjugated groups with large polarizability anisotropy and hyperpolarizability are generally regarded as important nonlinear optical (NLO) active building units. However, their strong dipole‐dipole interactions remain a key challenge in designing non‐centrosymm...