深紫外非线性光学（NLO）材料能通过激光频率转换输出连续紫外光，广泛用于激光制导、激光通信、激光医疗以及先进制造加工等领域。如何高效设计出具有大倍频效应、宽透过范围，且不含有毒元素的深紫外NLO材料是当今研究的一大热点。本项目创新性地将高通量计算设计理念运用到深紫外磷酸盐NLO材料的研究中，拟通过联合高通量晶体结构预测、第一原理计算和格林函数法，围绕光电功能基元的构效关系及结构设计等科学问题，发展适合磷酸盐体系的高通量计算方法。在准确计算材料带隙和倍频系数的基础上，建立功能基元、外场响应与光学性能数据体系，寻找并确定影响NLO性质的有效功能基团，高效筛选设计出高性能磷酸盐深紫外NLO材料，并为后续的NLO材料研究提供数据支撑和理论依据。

Deep-ultraviolet (deep-UV) nonlinear optical (NLO) materials can produce coherent UV light through laser frequency conversion, which is widely applied to laser guidance, laser communication, laser medical treatment and modern manufacturing. The efficient design of new deep-ultraviolet NLO materials with large second harmonic generation response, wide deep-UV transparent window, and without toxic element simultaneously is becoming a hotspot of the present materials discovery. This project originally applies the idea of high-throughput computational design to the discovery of new deep-UV phosphates NLO materials. Through the high-throughput structural prediction strategy and the state-of-the-art first-principles calculations coupled with the GW approximations, this project is to investigate several important scientific issues, including structure-activity relationship and structural design of the photoelectric polar functional groups, and to develop the phosphates adapted high-throughput computational methods. On the basis of the accurate calculation of the bandgap and second harmonic generation, this project is also to establish a complete database on the functional groups, external field responses and optical properties for several phosphates, and to determine the NLO-property-related effective functional groups, in order to screen and design high-performance new deep-UV NLO phosphates. This project will supply data support and theoretical basis for the further subsequent research on NLO materials.