Development of new methods of first-principles calculation

A01小组的三个研究项目旨在基于密度泛函理论（DFT）和局部密度近似（LDA）开发新的第一性原理电子结构计算方法，该方法比传统方法具有更高的精度和可靠性。为此，在这个研究协调项目中，我们鼓励三个研究项目之间的合作和信息交流，这三个研究项目分布广泛，但彼此之间关系密切，也促进了与A02和A03小组的研究项目的合作。

Three research projects in A01 group aim at developing new first-principles electronic structure calculation methods with much more precision and reliability than conventional methods based on density functional theory (DFT) and local-density approximation (LDA). To this end, in this project for research coordination, we encouraged collaboration and an exchange of information among the three research projects, which are widely spread but closely related with each other, and also promoted cooperation with research projects in A02 and A03 groups.