第一原理激发态实空间计算的数值方法

电子结构计算有较长的研究历史，其研究内容涵盖多个学科领域。第一原理激发态计算是第一原理电子结构计算中的新方向，其研究结果对新材料的探索非常重要。本项目将结合当前国内外在第一原理激发态计算中的研究现状，以含时密度泛函理论和线性响应理论为基础，以实空间离散为基本方法，从数学的角度围绕第一原理激发态实空间计算的数值方法展开研究，重点研究第一原理激发能量的实空间可计算模型和第一原理激发能量的数值仿真两个部分，为构建高效稳定且适宜于高性能环境的激发能量数值计算方法奠定基础。本项目的研究既具有科学意义，又具有潜在应用价值，是非常重要的交叉研究课题。

The research for electronic structure calculations has a long history, and its research field covers many disciplines. Excited states calculations based on first-principle is a new trend of electronic structue calculations, whose research results are very important to new meterial exploration. Acoording to the research status about excited states calculations in first-principle, this project will study numerical methods for real-space excited states in frist-principle calculations from the view of mathematical. The project will start from time-dependent density functional theory and linear response theory, and focus on real-space discretization methods. The main reseach contents of this project is about the exciation energy in first-principle, which has two parts: the study about the calculation model and the numerical simulation in real-space. The study of this project can help us explore some new numerical methods which are not only efficient and steady, but also suitable for high performance computing environments. Hence, the research of this project is a very important research topic in interdisciplinary, which has both scientific significance and potential application value.