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Application of Density Matrix Methods to Ultrafast Processes

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Quantum Systems in Chemistry and Physics

Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 26))

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Abstract

The density matrix method is a powerful theoretical technique to describe the ultrafast processes and to analyze the femtosecond time-resolved spectra in the pump-probe experiment. The dynamics of population and coherence of the system can be described by the evolution of density matrix elements. In this chapter, the applications of density matrix method on internal conversion and vibrational relaxation processes will be presented. As an example, the ultrafast internal conversion process of ππ* → nπ* transition of pyrazine will be presented, in which case the conical intersection is commonly believed to play an important role. A treatment with Q-dependent nonadiabatic coupling will be applied to deal with the internal conversion rate. Another important ultrafast process, vibrational relaxation, which usually takes place in sub-ps and ps range, will be treated using adiabatic approximation. Then the vibrational relaxation in water dimer and aniline will be chosen to demonstrate the calculation.

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Author information

Authors and Affiliations

  1. Institute of Atomic and Molecular Sciences (IAMS), Academia Sinica, Taipei, Taiwan, ROC

    Y. L. Niu

  2. Department of Applied Chemistry, Institute of Molecular Science and Center for Interdisciplinary Molecular Science, National Chiao Tung University, Hsinchu, Taiwan, ROC

    Y. L. Niu, C. K. Lin, C. Y. Zhu, Y. Fujimura & Sheng H. Lin

  3. Institute of Applied Mechanics, National Taiwan University, Taipei, Taiwan, ROC

    H. Mineo & S. D. Chao

  4. Center for Condensed Matter Sciences, National Taiwan University, Taipei, Taiwan, ROC

    M. Hayashi

Authors
  1. Y. L. Niu
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  2. C. K. Lin
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  3. C. Y. Zhu
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  4. H. Mineo
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  5. S. D. Chao
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  6. Y. Fujimura
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  7. M. Hayashi
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  8. Sheng H. Lin
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Corresponding authors

Correspondence to C. Y. Zhu or Sheng H. Lin .

Editor information

Editors and Affiliations

  1. , Division of Mathem. and Physical Science, Kanazawa University, Kanazawa, 920-1192, Japan

    Kiyoshi Nishikawa

  2. Laboratoire de Chimie Physique, rue Pierre et Marie Curie 11, Paris, 75005, France

    Jean Maruani

  3. Dept. Quantum Chemistry, Uppsala University, Uppsala, Sweden

    Erkki J. Brändas

  4. Inst. Matemáticas y Física, Fundamental (IMAFF), CSIC Madrid, C/ Serrano 123, Madrid, 28006, Spain

    Gerardo Delgado-Barrio

  5. Dept. Chemistry, Michigan State University, Chemistry Building, East Lansing, 48824, Michigan, USA

    Piotr Piecuch

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© 2012 Springer Science+Business Media Dordrecht

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Niu, Y.L. et al. (2012). Application of Density Matrix Methods to Ultrafast Processes. In: Nishikawa, K., Maruani, J., Brändas, E., Delgado-Barrio, G., Piecuch, P. (eds) Quantum Systems in Chemistry and Physics. Progress in Theoretical Chemistry and Physics, vol 26. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-5297-9_4

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