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

  • Yoshiyuki Miyamoto
Conference paper


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.


Carbon Nanotubes Density Functional Theory Molecular Dynamic Simulation Snap Shot Angular Quantum Number 
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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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