| Autor: |
Hiroto Imachi, Seiya Yokoyama, Takami Kaji, Yukiya Abe, Tomofumi Tada, Takeo Hoshi |
| Předmět: |
|
| Zdroj: |
AIP Conference Proceedings; 2016, Vol. 1790 Issue 1, p1-4, 4p, 2 Diagrams |
| Abstrakt: |
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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
|
