Congwei Xie

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...