Parallelized electronic transport calculations in real space

ORAL

Abstract

We present a real-space method for first-principles nano-scale electronic transport calculations, using the non-equilibrium Green's function (NEGF) method and complex absorbing potentials (CAPs) to represent the effects of the semi-infinite leads. In real space, the electronic Hamiltonian from Density Functional Theory (DFT) is very sparse. As a result, the transport problem parallelizes naturally and can scale favorably with system size. We illustrate our method with calculations on several realistic test systems and find good agreement with a reference calculation.

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Authors

  • Baruch Feldman

    • Weizmann Institute of Science, Israel

  • Oded Hod

    • School of Chemistry, Tel Aviv University, Ramat Aviv, Israel
    • Tel Aviv University, Israel

  • Tamar Seideman

    • Northwestern University

  • Leeor Kronik

    • Weizmann Institute of Science, Israel
    • Department of Materials and Interfaces, Weizmann Institute of Science