---
OA_place: publisher
OA_type: hybrid
PlanS_conform: '1'
_id: '21980'
abstract:
- lang: eng
  text: Despite significant progress in the field of molecular electronics over the
    last two decades, the quantitative prediction of metal-molecule-metal junction
    conductance remains a challenge. The standard computational framework combines
    density functional theory (DFT) with nonequilibrium Green’s functions (NEGF) using
    low-rung exchange-correlation functionals such as PBE, which overestimate the
    conductances. More advanced correction methods exist but require complex workflows
    and high computational cost, limiting their accessibility. Here, we introduce
    a physically motivated approach that approximates results obtained with high-rung
    functionals. Our method fits the PBE-calculated transmission to a Breit-Wigner
    form and subsequently refines the fit parameters using molecular orbital energies
    and metal densities of states computed for the isolated subsystems with high-rung
    functionals. This approach is applicable to a broad range of molecular junctions
    yielding conductance values in quantitative agreement with experiments. Our approach
    is simple, low-cost, and accurate, making it well-suited for routine and large-scale
    prediction of single-molecule junction conductance.
acknowledgement: This work was supported primarily by the Institute of Science and
  Technology Austria. L.V. was supported in part by the National Science Foundation
  (No. NSF-DMR 2241180). Z.-F.L. was supported by an NSF CAREER Award, No. DMR-2044552
  and an Alfred P. Sloan Research Fellowship, No. FG-2024-21750.
article_processing_charge: Yes (via OA deal)
article_type: letter_note
author:
- first_name: Artem
  full_name: Gulyaev, Artem
  id: 83ed7901-7380-11f0-bf20-a0788d5e654d
  last_name: Gulyaev
- first_name: Jyotisman
  full_name: Hazarika, Jyotisman
  id: d87714c4-663d-11f0-bd06-caece19833e5
  last_name: Hazarika
  orcid: 0009-0007-2542-7878
- first_name: Zhen-Fei
  full_name: Liu, Zhen-Fei
  last_name: Liu
- first_name: Latha
  full_name: Venkataraman, Latha
  id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
  last_name: Venkataraman
  orcid: 0000-0002-6957-6089
citation:
  ama: Gulyaev A, Hazarika J, Liu Z-F, Venkataraman L. A computationally efficient
    and accurate method for predicting conductance of single-molecule junctions. <i>Nano
    Letters</i>. 2026;26(22):7429–7434. doi:<a href="https://doi.org/10.1021/acs.nanolett.6c01462">10.1021/acs.nanolett.6c01462</a>
  apa: Gulyaev, A., Hazarika, J., Liu, Z.-F., &#38; Venkataraman, L. (2026). A computationally
    efficient and accurate method for predicting conductance of single-molecule junctions.
    <i>Nano Letters</i>. American Chemical Society. <a href="https://doi.org/10.1021/acs.nanolett.6c01462">https://doi.org/10.1021/acs.nanolett.6c01462</a>
  chicago: Gulyaev, Artem, Jyotisman Hazarika, Zhen-Fei Liu, and Latha Venkataraman.
    “A Computationally Efficient and Accurate Method for Predicting Conductance of
    Single-Molecule Junctions.” <i>Nano Letters</i>. American Chemical Society, 2026.
    <a href="https://doi.org/10.1021/acs.nanolett.6c01462">https://doi.org/10.1021/acs.nanolett.6c01462</a>.
  ieee: A. Gulyaev, J. Hazarika, Z.-F. Liu, and L. Venkataraman, “A computationally
    efficient and accurate method for predicting conductance of single-molecule junctions,”
    <i>Nano Letters</i>, vol. 26, no. 22. American Chemical Society, pp. 7429–7434,
    2026.
  ista: Gulyaev A, Hazarika J, Liu Z-F, Venkataraman L. 2026. A computationally efficient
    and accurate method for predicting conductance of single-molecule junctions. Nano
    Letters. 26(22), 7429–7434.
  mla: Gulyaev, Artem, et al. “A Computationally Efficient and Accurate Method for
    Predicting Conductance of Single-Molecule Junctions.” <i>Nano Letters</i>, vol.
    26, no. 22, American Chemical Society, 2026, pp. 7429–7434, doi:<a href="https://doi.org/10.1021/acs.nanolett.6c01462">10.1021/acs.nanolett.6c01462</a>.
  short: A. Gulyaev, J. Hazarika, Z.-F. Liu, L. Venkataraman, Nano Letters 26 (2026)
    7429–7434.
corr_author: '1'
date_created: 2026-06-10T07:27:19Z
date_published: 2026-06-01T00:00:00Z
date_updated: 2026-06-16T09:13:30Z
day: '01'
ddc:
- '540'
department:
- _id: LaVe
- _id: GradSch
doi: 10.1021/acs.nanolett.6c01462
external_id:
  pmid:
  - '42223342'
file:
- access_level: open_access
  checksum: 897551374cac28e0db26dcb0b676b8e7
  content_type: application/pdf
  creator: dernst
  date_created: 2026-06-16T09:11:35Z
  date_updated: 2026-06-16T09:11:35Z
  file_id: '22013'
  file_name: 2026_NanoLetters_Gulyaev.pdf
  file_size: 3362800
  relation: main_file
  success: 1
file_date_updated: 2026-06-16T09:11:35Z
has_accepted_license: '1'
intvolume: '        26'
issue: '22'
language:
- iso: eng
month: '06'
oa: 1
oa_version: Published Version
page: 7429–7434
pmid: 1
publication: Nano Letters
publication_identifier:
  eissn:
  - 1530-6992
  issn:
  - 1530-6984
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: A computationally efficient and accurate method for predicting conductance
  of single-molecule junctions
tmp:
  image: /images/cc_by.png
  legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
  name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
  short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 26
year: '2026'
...