高压物理学报2019，Vol.33Issue(3)：030101-1-030101-19,19.
含时密度泛函理论及应用的最新发展
New Developments of Time-Dependent Density Functional Theory and Its Applications
覃睿1
作者信息
- 1. 中国工程物理研究院流体物理研究所冲击波物理与爆轰物理重点实验室，四川 绵阳 621999
- 折叠
摘要
Abstract
Nowadays density functional theory which was introduced in the mid-1960s has wide applications in material simulations. However, it is not able to deal with time-dependent problems and excited properties of materials. Time-dependent density functional theory (TDDFT) based on Runge-Gross theorem, provides a viable way to deal with these two problems. After thirty years’ development, TDDFT has been widely applied to many fields, such as quantum chemistry and material simulation, and our understanding of its advantages and weaknesses also grows. To date, TDDFT theory and method still develop rapidly. Here a brief historical review of TDDFT is first introduced. Then it is followed by a discussion of recent important developments on theory and applications of TDDFT. Finally we summarize some important problems and challenges that TDDFT are facing and attempt to offer some thoughts about where TDDFT will be progressing.关键词
含时密度泛函/ 第一性原理计算/ 密度泛函/ 交换关联泛函/ Key words
time-dependent density functional theory/ first-principles calculations/ density functional theory/ correlation exchange functional/ 分类
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覃睿..含时密度泛函理论及应用的最新发展[J].高压物理学报,2019,33(3):030101-1-030101-19,19.
