| Budget Amount *help |
¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000)
Fiscal Year 2011: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2010: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2009: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
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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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