The improvement of voltage level and capacity of power transmission and the development of global energy internet pose huge challenges to the integration and reliability of power equipment. The problems in dielectric behaviors

failure mechanisms and selection of new insulating materials need to be solved. In the quantum chemical calculation method

electrons are taken as the research object to calculate the structure

energy level and various related physical and chemical parameters of polymer

which greatly enriches the theoretical system of dielectrics. In this paper

the quantum chemical calculation and density functional theory are introduced. From the establishment of computational models of polymer

molecular and functional nanoparticles

the charge behaviors of different insulating materials and their insulation deterioration process are analyzed. In addition

in order to meet the requirements of high power and integration of power equipment

this paper reviews the related researches on improving the composition of composite materials

designing new polymer structures and optimizing nano-doping by quantum chemical calculation methods. In summary

as an important part of the "Computational High Voltage Engineering" system

the quantum chemical calculation method provides an effective means for understanding dielectric behavior of insulation

mastering the mechanism of insulation failure and developing new DC insulation materials

and provides a scientific support for the development of "Computational High Voltage Engineering".