Optical materials discovery and design with federated databases and machine l...

Combinatorial and guided screening of materials space with density-functional theory and related approaches has provided a wealth of hypothetical inorganic materials, which are...借助密度泛函理论（density-functional theory）及相关方法开展材料空间的组合式与引导式筛选，已产出大量假想无机材料，此类材料……