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.
@article{arxiv.1603.09616,
title = {One-hundred-nm-scale electronic structure and transport calculations of organic polymers on the K computer},
author = {Hiroto Imachi and Seiya Yokoyama and Takami Kaji and Yukiya Abe and Tomofumi Tada and Takeo Hoshi},
journal= {arXiv preprint arXiv:1603.09616},
year = {2016}
}