Nonlinear optical (NLO) crystal, as the core device of all solid-state laser, plays a critical role in generating new DUV(<200 nm), UV (~200–400 nm), or mid-/far-IR (3–20 μm) lights based on frequency conversion technologies. Hence, exploring new nonlinear optical (NLO) materials is an urgent need for advanced photoelectric technologies. However, the discovery of new materials with targeted properties is time-consuming, and involves various challenges by the traditional trial-and-error experiments. With the development of computer chemistry, the theoretical prediction-guided structural design has been demonstrated as a feasible way for efficiently developing new NLO materials, and a large number of NLO candidates with excellent optical properties have been explored. 

Recently, the research group at Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Science reviewed the research progress on the exploration of new NLO materials aided by computer, with a particular emphasis on the state-of-the-art research advances that including crystal structure predictions, optical & thermal property calculations, high-throughput screening of NLO materials with or without machine learning; and the progress achieved in the computer-assisted design and development of new deep ultraviolet (DUV), ultraviolet (UV), infrared (IR) NLO materials in various material systems: oxide, chalcogenide, nitride, and halide. Finally, the opportunities and forthcoming challenges in the fascinating field are discussed.

The paper was published in Angewandte Chemie International Edition with a title of“Computer-Aided Development of New Nonlinear Optical Materials”.