@article{21980,
  abstract     = {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.},
  author       = {Gulyaev, Artem and Hazarika, Jyotisman and Liu, Zhen-Fei and Venkataraman, Latha},
  issn         = {1530-6992},
  journal      = {Nano Letters},
  number       = {22},
  pages        = {7429–7434},
  publisher    = {American Chemical Society},
  title        = {{A computationally efficient and accurate method for predicting conductance of single-molecule junctions}},
  doi          = {10.1021/acs.nanolett.6c01462},
  volume       = {26},
  year         = {2026},
}