High-resolution O(N) DFT method and its application to large-scale nanowire simulations

ORAL

Abstract

Using a real-space finite difference discretization and orbitals localization techniques, accurate O(N) Density Functional Theory calculations of systems made of thousands of atoms are now possible [1]. Using that methodology, we have investigated the static dielectric properties of silicon nanorods for diameters as large as 5 nm. We used a finite electric field method with non-periodic boundary conditions to calculate the dielectric response of the system, extending a previous study [2] to larger nanowires. \\[4pt] [1] J.-L. Fattebert and F. Gygi, Phys. Rev. B 73, 115124 (2006)\\[0pt] [2] S. Hamel et al., Appl. Phys. Lett. 92, 043115 (2008)

*This research is supported by the Office of Science, U.S. Department of Energy, SciDAC Grant DE-FC02-06ER46262. Prepared by LLNL under Contract DE-AC52-07NA27344.

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Authors

  • Jean-Luc Fattebert

    • Lawrence Livermore National Laboratory

  • Sebastien Hamel

    • Lawrence Livermore National Lab
    • LLNL
    • Lawrence Livermore National Laboratory

  • Giulia Galli

    • Dept. of Chemistry and Dept. of Physics, UC Davis
    • Department of Chemistry and Department of Physics, University of California Davis
    • Dept of Chemistry \& Dept Physics, UC Davis
    • Department of Chemistry and Department of Physics, UC Davis, USA
    • Department of Chemistry and Department of Physics, University of California, Davis
    • UC Davis
    • Department of Chemistry, University of California, Davis, USA
    • University of California, Davis
    • Department of Chemistry and Department of Physics, University of California, Davis, CA, 95616
    • Department of Chemistry and Department of Physics, University of California, Davis, CA 95616
    • Chemistry Department and Physics Department UC Davis, Davis CA