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

Yoshiyuki Miyamoto ()
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Yoshiyuki Miyamoto: NEC Corp., Fundamental and Environmental Research Laboratories

A chapter in High Performance Computing on Vector Systems, 2006, pp 63-75 from Springer

Abstract: 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 (search for similar items in EconPapers)
Date: 2006
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-540-35074-3_5

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DOI: 10.1007/3-540-35074-8_5

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