2011 Fiscal Year Final Research Report
Method development and applications for analysis of strongly-correlated many-electron excitation states of large-scaleπconjugate systems with high-accuracy multireference theory
| Project/Area Number |
21550027
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Institute for Molecular Science |
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Principal Investigator |
YANAI Takeshi 分子科学研究所, 理論・計算分子科学研究領域, 准教授 (00462200)
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| Co-Investigator(Renkei-kenkyūsha) |
KURASHIGE Yuki 分子科学研究所, 理論・計算分子科学研究領域, 助教 (30510242)
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| Project Period (FY) |
2009 – 2011
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| Keywords | 理論化学 / 量子化学 / 電子相関 / 計算化学 / π共役 |
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| Research Abstract |
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.
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