Development of accelerated quantum dynamics theory

本文介绍了大系统电子结构计算的理论发展。基于核轨道加分子轨道(NOMO)理论，发展了原子核量子动力学的理论处理方法。改进了能量密度分析(EDA)技术，以有效地分析实际体系的电子结构计算。

The present study presented the theoretical development of electronicstructure calculations for large systems. The theoretical treatment for quantum dynamics of nuclei was developed based on the nuclear orbital plus molecular orbital (NOMO) theory. The energy density analysis (EDA) techniques were improved for effective analysis of the electronic-structure calculations of real systems.