On simulation of local fluxes in molecular junctions

Cabra, Gabriel; Jensen, Anders; Galperin, Michael

doi:10.1063/1.5029252

Title: On simulation of local fluxes in molecular junctions

Journal Article · 28 May 2018 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5029252 · OSTI ID:1507142

Cabra, Gabriel ^[1];

^[2];

^[1]

Univ. of California, San Diego, CA (United States). Dept. of Chemistry and Biochemistry
Univ. of Copenhagen (Denmark). Dept. of Chemistry

We present a pedagogical review of the current density simulation in molecular junction models indicating its advantages and deficiencies in analysis of local junction transport characteristics. In particular, we argue that current density is a universal tool which provides more information than traditionally simulated bond currents, especially when discussing inelastic processes. However, current density simulations are sensitive to the choice of basis and electronic structure method. We note that while discussing the local current conservation in junctions, one has to account for the source term caused by the open character of the system and intra-molecular interactions. Our considerations are illustrated with numerical simulations of a benzenedithiol molecular junction.

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Research Organization:: Univ. of California, San Diego, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0018201

OSTI ID:: 1507142

Alternate ID(s):: OSTI ID: 1438285

Journal Information:: Journal of Chemical Physics, Vol. 148, Issue 20; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 18 works

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