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    Please use this identifier to cite or link to this item: http://nccur.lib.nccu.edu.tw/handle/140.119/63541


    Title: The quantified NTO analysis for the electronic excitations of molecular many-body systems
    Authors: 郭光宇
    Li, Jian-Hao;Chai, Jeng-Da;Guo, Guang-Yu;Hayashi, Michitoshi
    Contributors: 應物所
    Date: 2011.10
    Issue Date: 2014-01-24 12:37:57 (UTC+8)
    Abstract: We show that the origin of electronic transitions of molecular many-body systems can be investigated by a quantified natural transition orbitals (QNTO) analysis and the electronic excitations of the total system can be mapped onto a standard orbitals set of a reference system. We further illustrate QNTO on molecular systems by studying the origin of electronic transitions of DNA moiety, thymine and thymidine. This QNTO analysis also allows us to assess the performance of various functionals used in time-dependent density functional response theory.
    Relation: Chemical Physics Letters, 514(4-6), 362-367
    Source URI: http://dx.doi.org/10.1016/j.cplett.2011.08.066
    Data Type: article
    DOI 連結: http://dx.doi.org/10.1016/j.cplett.2011.08.066
    DOI: 10.1016/j.cplett.2011.08.066
    Appears in Collections:[應用物理研究所 ] 期刊論文

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