Method development and applications for analysis of strongly-correlated many-electron excitation states of large-scaleπconjugate systems with high-accuracy multireference theory

高精度多参考理论分析大规模π共轭体系强相关多电子激发态方法开发及应用

• 批准号: 21550027
• 负责人: YANAI Takeshi
• 金额: $ 3万
• 依托单位: Institute for Molecular Science
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2009
• 资助国家: 日本
• 起止时间: 2009 至 2011
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-21550027/
• 关键词: 理論化学; 量子化学; 電子相関; 計算化学; π共役

We developed the ab initio density matrix renormalization group method, which is a multireference electronic structure theory to enable one to accurately and efficiently describe multi-electron excitation states ofπconjugation systems. Through quantum chemical implementation of the theory, we achieved theoretical investigations into excited states ofπconjugation organic molecules of interest. In addition, we developed the perturbation methods to improve the description of the density matrix renormalization group wave function by including inter-electronic correlation associated with the scattering of electrons at a short distance.

我们发展了从头算密度矩阵重整化群方法，这是一种多参考电子结构理论，使人们能够准确有效地描述π共轭体系的多电子激发态。通过量子化学实现理论，我们实现了对感兴趣的π共轭有机分子激发态的理论研究。此外，我们发展了微扰方法，通过包含与电子在短距离散射相关的电子间关联来改进密度矩阵重整化群波函数的描述。

项目成果

密度行列繰り込み群法を用いた量子化学計算

使用密度矩阵重整化群法的量子化学计算

• 发表时间: 2012
• 作者: Mizukami;W ; Kurashige;Y.; Ehara;M.; Yanai;T.; Itoh;T.;Y.Kurashige;W.Mizukami;柳井毅
• 通讯作者: 柳井毅

Efficient multireference methods based on large active space density matrix renormalization group

基于大活动空间密度矩阵重整化群的高效多参考方法

• 发表时间: 2011
• 作者: T. Yanai;Puri
• 通讯作者: Puri

Advanced Multireference Method for Molecular Quantum Electronic States

分子量子电子态的高级多参考方法

• 发表时间: 2011
• 作者: 錦織理華;森本正太郎;谷本能文;藤原好恒;T. Yanai;R.Nishikiori;Y.Tanunoto;T.Yanai;Y.Tanunoto;T. Yanai;T. Yanai
• 通讯作者: T. Yanai

Strongly contracted canonical transformation theory.

• DOI: 10.1063/1.3274822
• 发表时间: 2010-01
• 期刊: The Journal of chemical physics
• 作者: Eric Neuscamman;Takeshi Yanai;G. Chan

Density matrix renormalization group study of molecular electronic structures : pi-conjugate organic spin systems and transition metal complexes

分子电子结构的密度矩阵重整化群研究：π共轭有机自旋系统和过渡金属配合物

• 发表时间: 2010
• 作者: R. Nishikiori;S. Morimoto;Y. Tanimoto;Y. Fujiwara;柳井毅;T. Yanai
• 通讯作者: T. Yanai