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Hierarchy of effective modes for the dynamics through conical intersections in macrosystems

J. Chem. Phys. 126, 034106 (2007); doi:10.1063/1.2426342

Published 19 January 2007

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Etienne Gindensperger, Horst Köppel, and Lorenz S. Cederbaum
Theoretische Chemie, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany
An extension of the effective-mode theory for the short-time dynamics through conical intersections in macrosystems [L. S. Cederbaum et al., Phys. Rev. Lett. 94, 113003 (2005)] is proposed. The macrosystem, containing a vast number of nuclear degrees of freedom (modes), is decomposed into a system part and an environment part. Only three effective modes are needed—together with the system's modes—to accurately calculate low resolution spectra and the short-time dynamics of the entire macrosystem. Here, the authors propose an iterative scheme to construct a hierarchy of additional triplets of effective modes. This naturally extends the effective-mode formulation. By taking into account more and more triplets, the dynamics are accurately predicted for longer and longer times, and more resolved spectra can be calculated. Numerical examples are presented, computed using various numbers of additional effective modes. ©2007 American Institute of Physics
History: Received 17 October 2006; accepted 1 December 2006; published 19 January 2007
Permalink: http://link.aip.org/link/?JCPSA6/126/034106/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.-p
    Calculations and mathematical techniques in atomic and molecular physics excluding electron correlation calculations
  • 31.10.+z
    Theory of electronic structure, electronic transitions, and chemical binding in atoms and molecules
  • YEAR: 2007

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (33)
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