Transport calculations of carbon nanotubes by the Order-N TD-WPD method


Hiroyuki Ishii;Nobuhiko Kobayashi;Kenji Hirose;


We present an Order-N quantum transport calculation method based on the time-dependent wave-packet diffusion (TD-WPD) approach [1]. We have succeeded in calculating the transport properties of huge systems up to 80 million atoms. Combining with molecular dynamics simulations, we can study the temperature-dependence of resistance of materials "from ballistic to diffusive regime" from atomistic viewpoints. We apply the TD-WPD method to transport of the carbon nanotubes (CNTs) with various lengths at various temperatures.


Carbon nanotubes, Transport, Order-N calculation, Wave-packet approch


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  • [1] H.Ishii;N. Kobayashi;K. Hirose, Applied Physics Express,

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