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First-Principles Simulation on Femtosecond Dynamics in Condensed Matters Within TDDFT-MD Approach

  • Yoshiyuki Miyamoto
Conference paper
  • 428 Downloads

Abstract

In this article, we introduce a new approach based on the time-dependent density functional theory (TDDFT), where the real-time propagation of the Kohn-Sham wave functions of electrons are treated by integrating the time-evolution operator. We have combined this technique with conventional classical molecular dynamics simulation for ions in order to see very fast phenomena in condensed matters like as photo-induced chemical reactions and hot-carrier dynamics. We briefly introduce this technique and demonstrate some examples of ultra-fast phenomena in carbon nanotubes.

Keywords

Carbon Nanotubes Density Functional Theory Molecular Dynamic Simulation Snap Shot Angular Quantum Number 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2006

Authors and Affiliations

  • Yoshiyuki Miyamoto
    • 1
  1. 1.Fundamental and Environmental Research LaboratoriesNEC Corp.TsukubaJapan

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