First-Principles Design and Simulations Promote the Development of Nonlinear Optical Crystals.A hot topic in materials science is to search for nonlinear optical (NLO) crystals, which are indispensable in current laser technology, future optical information, and precision measurements.  Benefiting from high-performance computing resources, first-principles design and simulations came into being, which is more applicable to the understanding of mid-IR NLO mechanism and suitable for the efficient design of new NLO structures for current needs.  Third, we will introduce the first-principles design for new deep-UV NLO crystals using two novel design proposals, i.e., interlayer cationic replacement and intralayer anionic substitution.  Finally, we will give an outlook to explore new functional NLO crystals guided by our first-principles design and simulations. 
first-principles design
First-Principles Design and Simulations Promote the Development of Nonlinear Optical Crystals.A hot topic in materials science is to search for nonlinear optical (NLO) crystals, which are indispensable in current laser technology, future optical information, and precision measurements.  Benefiting from high-performance computing resources, first-principles design and simulations came into being, which is more applicable to the understanding of mid-IR NLO mechanism and suitable for the efficient design of new NLO structures for current needs.  In the past decade, a complete set of computational research programs based on first-principles simulations have been developed, which have promoted the development of NLO crystals in the deep-UV and mid-IR regions, and guided the subsequent and further experimental explorations.  Second, we will summarize the important role of computer-aided design in advancing the NLO material field and our developed NLO material design system based on the first-principles simulations.  Finally, we will give an outlook to explore new functional NLO crystals guided by our first-principles design and simulations. 
simulations
Benefiting from high-performance computing resources, first-principles design and simulations came into being, which is more applicable to the understanding of mid-IR NLO mechanism and suitable for the efficient design of new NLO structures for current needs. 
high-performance computing resources
Based on our developed first-principles materials design system, the discoveries of NLO materials have ranged from basic theoretical design to rapid-prototyping and final experimental synthesis. 
materials design system