One-hundred-nm-scale electronic structure and transport calculations of   organic polymers on the K computer
  One-hundred-nm-scale electronic structure calculations were carried out on the K supercomputer by our original simulation code ELSES (http://www.elses.jp/) The present paper reports preliminary results of transport calculations for condensed organic polymers. Large-scale calculations are realized by novel massively parallel order-N algorithms. The transport calculations were carried out as a theoretical extension for the quantum wavepacket dynamics simulation. The method was applied to a single polymer chain and condensed polymers. 
Hiroto Imachi, Seiya Yokoyama, Takami Kaji, Yukiya Abe, Tomofumi Tada,   Takeo Hoshi
cond-mat.mtrl-sci