Real-space method for highly parallelizable electronic transport calculations

Baruch Feldman, Tamar Seideman, Oded Hod, and Leeor Kronik
Phys. Rev. B 90, 035445 – Published 28 July 2014

Abstract

We present a real-space method for first-principles nanoscale electronic transport calculations. We use the nonequilibrium Green's function method with density functional theory and implement absorbing boundary conditions (ABCs, also known as complex absorbing potentials, or CAPs) to represent the effects of the semi-infinite leads. In real space, the Kohn-Sham Hamiltonian matrix is highly sparse. As a result, the transport problem parallelizes naturally and can scale favorably with system size, enabling the computation of conductance in relatively large molecular junction models. Our use of ABCs circumvents the demanding task of explicitly calculating the leads' self-energies from surface Green's functions, and is expected to be more accurate than the use of the jellium approximation. In addition, we take advantage of the sparsity in real space to solve efficiently for the Green's function over the entire energy range relevant to low-bias transport. We illustrate the advantages of our method with calculations on several challenging test systems and find good agreement with reference calculation results.

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  • Received 14 January 2014
  • Revised 30 June 2014

DOI:https://doi.org/10.1103/PhysRevB.90.035445

©2014 American Physical Society

Authors & Affiliations

Baruch Feldman1, Tamar Seideman2, Oded Hod3,*, and Leeor Kronik1,†

  • 1Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel
  • 2Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208-3113, USA
  • 3Department of Chemical Physics, School of Chemistry, Raymond and Beverly Sackler Faculty of Exact Sciences, Tel-Aviv University, Tel-Aviv 69978, Israel

  • *odedhod@tau.ac.il
  • leeor.kronik@weizmann.ac.il

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Issue

Vol. 90, Iss. 3 — 15 July 2014

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