Developments of molecular theories for magnetic and optical response properties

磁和光响应特性分子理论的发展

• 批准号: 21750028
• 负责人: KURASHIGE Yuki
• 金额: $ 2.83万
• 依托单位: Institute for Molecular Science
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Young Scientists (B)
• 财政年份: 2009
• 资助国家: 日本
• 起止时间: 2009 至 2010
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-21750028/
• 关键词: 電子状態; 量子化学; 電子状態理論; 分子物性; 光学応答; 磁場応答; 多配置電子状態

In this project, an efficient method for response properties of large molecular systems and a novel theory to treat complex electronic-structures found in open-shell systems, excited states, and metal compounds, have been developed. The former make it possible to compute molecular properties of large-systems consisting of thousands atoms by a single computer, and the latter make it possible to solve complicated electronic-structures, which is often found in functional molecules. Using these new methods, we've investigated the spectrum of dyes used in a solar-cell system, which has not been detected by experiments because of the dark state character, and the magnetic properties of graphene molecules. It was found that the both systems have complicated electronic-structure and need to be treated by the theory developed in this project. By combining the other theory, it would be made possible to evaluate larger and more complex systems, which is expected to have variety of functional that we have ever seen before.

在该项目中，开发了一种用于大分子系统响应特性的有效方法以及一种处理开壳系统、激发态和金属化合物中复杂电子结构的新理论。前者可以通过一台计算机计算由数千个原子组成的大型系统的分子特性，而后者可以解决功能分子中常见的复杂电子结构。使用这些新方法，我们研究了太阳能电池系统中使用的染料的光谱，由于暗态特征和石墨烯分子的磁性，该光谱尚未通过实验检测到。结果发现，这两个系统都具有复杂的电子结构，需要用本项目开发的理论来处理。通过结合其他理论，将有可能评估更大、更复杂的系统，这些系统预计将具有我们以前见过的各种功能。

项目成果

Ab initio study of the excited singlet states of all-trans α, ω-diphenylpolyenes with one to seven polyene double bonds : Simulation of the spectral data within Franck.Condon approximation

具有 1 至 7 个多烯双键的全反式 α, ω-二苯基多烯的激发单重态的从头算研究：Franck.Condon 近似内光谱数据的模拟

• 发表时间: 2009
• 作者: W.Mizukami; Y.Kurashige; M.Ehara; T.Yanai; T.Ito
• 通讯作者: T.Ito

High-performance ab initio density matrix renormalization group method : applicability to large-scale multireference problems for metal compounds

高性能从头算密度矩阵重正化群方法：对金属化合物大规模多参考问题的适用性

• 发表时间: 2009
• 作者: Yuki Kurashige

DMRG-CASPT2 theory : A multireference correlation theory utilizing the density matrix renormalization group algorithm

DMRG-CASPT2理论：利用密度矩阵重整化群算法的多参考相关理论

• 发表时间: 2010
• 作者: Yuki Kurashige

Recent developments in multireference electronic-structure theory

多参考电子结构理论的最新进展

• 发表时间: 2010
• 作者: 倉重佑輝

多核金属系やπ共役系など擬縮重電子系に対する分子理論の展開

多核金属系统和π共轭系统等赝简并电子系统分子理论的发展

• 发表时间: 2009
• 作者: 倉重佑輝