One-hundred-nm-scale electronic structure and transport calculations of organic polymers on the K computer

Autor:	Imachi, Hiroto, Yokoyama, Seiya, Kaji, Takami, Abe, Yukiya, Tada, Tomofumi, Hoshi, Takeo
Rok vydání:	2016
Předmět:	Condensed Matter - Materials Science
Druh dokumentu:	Working Paper
DOI:	10.1063/1.4968636
Popis:	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. Comment: 4 pages, 2 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1603.09616 Zobrazit plný text záznamu View this record from Arxiv