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 . 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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