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

In: High Performance Computing on Vector Systems

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  • Yoshiyuki Miyamoto

    (NEC Corp., Fundamental and Environmental Research Laboratories)

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.

Suggested Citation

  • Yoshiyuki Miyamoto, 2006. "First-Principles Simulation on Femtosecond Dynamics in Condensed Matters Within TDDFT-MD Approach," Springer Books, in: Michael Resch & Thomas Bönisch & Katharina Benkert & Wolfgang Bez & Toshiyuki Furui & Yoshiki Seo (ed.), High Performance Computing on Vector Systems, pages 63-75, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-35074-3_5
    DOI: 10.1007/3-540-35074-8_5
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