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)

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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