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

点击翻译按钮获取中文摘要

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.