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

Autor:	Yukiya Abe, Takeo Hoshi, Hiroto Imachi, Seiya Yokoyama, Takami Kaji, Tomofumi Tada
Rok vydání:	2016
Předmět:	chemistry.chemical_classification Condensed Matter - Materials Science Materials science Scale (ratio) Wave packet Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences Polymer Electronic structure Supercomputer Molecular physics chemistry Quantum Massively parallel
Zdroj:	AIP Conference Proceedings.
ISSN:	0094-243X
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:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4e57bb7e78efe6c8fb5e7d8f001d4354 https://doi.org/10.1063/1.4968636 Zobrazit plný text záznamu