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

Hiroto Imachi, Seiya Yokoyama, Takami Kaji, Yukiya Abe, Tomofumi Tada, Takeo Hoshi

Research output: Chapter in Book/Report/Conference proceedingConference contribution

5 Citations (Scopus)

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.

Original languageEnglish
Title of host publicationInternational Conference of Computational Methods in Sciences and Engineering 2016, ICCMSE 2016
EditorsZacharoula Kalogiratou, Theodore E. Simos, Theodore Monovasilis, Theodore E. Simos, Theodore E. Simos
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735414549
DOIs
Publication statusPublished - Dec 6 2016
Externally publishedYes
EventInternational Conference of Computational Methods in Sciences and Engineering 2016, ICCMSE 2016 - Athens, Greece
Duration: Mar 17 2016Mar 20 2016

Publication series

NameAIP Conference Proceedings
Volume1790
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

ConferenceInternational Conference of Computational Methods in Sciences and Engineering 2016, ICCMSE 2016
CountryGreece
CityAthens
Period3/17/163/20/16

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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    Imachi, H., Yokoyama, S., Kaji, T., Abe, Y., Tada, T., & Hoshi, T. (2016). One-hundred-nm-scale electronic structure and transport calculations of organic polymers on the K computer. In Z. Kalogiratou, T. E. Simos, T. Monovasilis, T. E. Simos, & T. E. Simos (Eds.), International Conference of Computational Methods in Sciences and Engineering 2016, ICCMSE 2016 [020010] (AIP Conference Proceedings; Vol. 1790). American Institute of Physics Inc.. https://doi.org/10.1063/1.4968636