TY - JOUR
T1 - A novel dynamic exciton expression based on the ab initio MO CI based quantum master equation approach
AU - Nakano, Masayoshi
AU - Kishi, Ryohei
AU - Minami, Takuya
AU - Fukui, Hitoshi
AU - Nagai, Hiroshi
AU - Yoneda, Kyohei
AU - Takahashi, Hideaki
N1 - Funding Information:
This work is supported by Grant-in-Aid for Scientific Research (Nos. 18350007 and 20655003) from Japan Society for the Promotion of Science (JSPS), Grant-in-Aid for Scientific Research on Priority Areas (No. 18066010) from the Ministry of Education, Science, Sports and Culture of Japan, and the global COE (center of excellence) program ‘Global Education and Research Center for Bio-Environmental Chemistry’ of Osaka University. The electron and hole density surfaces are plotted using the V md (Visual Molecular Dynamics) program package [37] .
PY - 2008/7/20
Y1 - 2008/7/20
N2 - We propose a novel dynamic exciton expression based on the quantum master equation approach using the ab initio molecular orbital (MO) singly excited configuration interaction (CI) method developed in our previous paper [M. Nakano, M. Takahata, S. Yamada, R. Kishi, T. Nitta, K. Yamaguchi, J. Chem. Phys. 120 (2004) 2359]. This expression is derived from the partition of polarization density in the configuration basis into the electron and hole contributions, and can describe both the coherent and incoherent dynamics of electron and hole density distributions, e.g., dynamic electric polarization, exciton recurrence and exciton migration.
AB - We propose a novel dynamic exciton expression based on the quantum master equation approach using the ab initio molecular orbital (MO) singly excited configuration interaction (CI) method developed in our previous paper [M. Nakano, M. Takahata, S. Yamada, R. Kishi, T. Nitta, K. Yamaguchi, J. Chem. Phys. 120 (2004) 2359]. This expression is derived from the partition of polarization density in the configuration basis into the electron and hole contributions, and can describe both the coherent and incoherent dynamics of electron and hole density distributions, e.g., dynamic electric polarization, exciton recurrence and exciton migration.
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U2 - 10.1016/j.cplett.2008.05.100
DO - 10.1016/j.cplett.2008.05.100
M3 - Article
AN - SCOPUS:46849088191
SN - 0009-2614
VL - 460
SP - 370
EP - 374
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -