中文摘要：

在分析目前基于第一性原理的介电材料性能预测和研究方法的基础上，提出基于第一性原理的介电材料反演设计思想和方法，即以材料的介电性能需求为出发点，依据第一性原理的性能预测正向模型，反演材料所需满足的结构特点以及原子（分子）组成，指出了必须研究解决的电磁（光）场的量子化结构、电介质量子化极化理论、全波段介电性质归一化计算和材料反演模型等关键科学问题和研究重点。该方法的研究有望为目前以经验式、半经验式以及计算机模拟辅助为主的材料设计提供一种新的研究思路。

英文摘要：

Based on the analysis of the method of the prediction of property of the electromagnetic function ma- terial using the first-principle, the idea and method of inversion design of dielectric material is put forward. With this method, the dielectric property of material is the design starting point. The atomic or molecular structure characteris- tic is solved using the inversion model based on the first-principle. And the key issues needing being researched are pointed out, including the quantized structure of electromagnetic or optic field, the quantized polarization theory of die- lectric material, the all-wave uniform calculation method of dielectric property and the dielectric material inversion model. The inversion design method provides the material design field a new studying approach.