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Sustained Simulation Performance 2012 pp 155–168Cite as

Massive Computation for Femtosecond Dynamics in Condensed Matters

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Abstract

In this report, numerical simulation on non-thermal dynamics in condensed matters conducted by femtosecond laser shot is presented. Electron–ion dynamics was treated within the framework of the time-dependent density functional theory for electrons coupled with classical molecular dynamics for ions. The formalisms and application of this simulation to photo-exfoliation of graphene from graphite surface and photo-disintegration of molecules inside a carbon nanotube are presented. Heavy tasks for memory access in this simulation scheme will also be mentioned.

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Notes

  1. 1.

    The result of shorter pulse with FWHM = 10 fs was revisited; the numerical data obtained in our former calculations [18] was carefully re-analyzed. We concluded that the top-layer exfoliation occurs as in the case with FWHM = 45 fs, but with slower speed. Meanwhile, the re-analysis of the data for FWHM = 45 fs [18] did not provide any update.

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Acknowledgements

All calculations shown in this work were done by using the Earth Simulator. These works were done under collaboration with D. Tománek, H. Zhang and A. Rubio.

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Authors and Affiliations

  1. Nanosystem Res. Institute, National Institute of Advanced Industrial Science and Technology (AIST), Central 2, 1-1-1 Umezono, Tsukuba, 305-8568, Japan

    Yoshiyuki Miyamoto

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  1. Yoshiyuki Miyamoto
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Correspondence to Yoshiyuki Miyamoto .

Editor information

Editors and Affiliations

  1. Stuttgart (HLRS), University of Stuttgart, High Performance Computing Center, Nobelstrasse 19, Stuttgart, 70569, Germany

    Michael M. Resch

  2. Center Stuttgart (HLRS), University of Stuttgart, High Performance Computing, Nobelstraße 19, Stuttgart, 70569, Germany

    Xin Wang

  3. Europe GmbH, NEC High Performance Computing, Prinzenallee 11, Düsseldorf, 40459, Germany

    Wolfgang Bez

  4. Europe GmbH, NEC High Performance Computing, Hessbrühlstr. 21b, Stuttgart, 70565, Germany

    Erich Focht

  5. Cyberscience Center, Tohoku University, Aramaki-Aza-Aoba 4F, Sendai, 980-8578, Japan

    Hiroaki Kobayashi

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Miyamoto, Y. (2013). Massive Computation for Femtosecond Dynamics in Condensed Matters. In: Resch, M., Wang, X., Bez, W., Focht, E., Kobayashi, H. (eds) Sustained Simulation Performance 2012. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-32454-3_13

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