One-hundred-nm-scale electronic structure and transport calculations of organic polymers on the K computer
arXiv:1603.09616 · doi:10.1063/1.4968636
Abstract
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.
4 pages, 2 figures