A computationally efficient and accurate method for predicting conductance of single-molecule junctions Gulyaev, Artem Hazarika, Jyotisman ; https://orcid.org/0009-0007-2542-7878 Liu, Zhen-Fei Venkataraman, Latha ; https://orcid.org/0000-0002-6957-6089 ddc:540 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. American Chemical Society 2026 info:eu-repo/semantics/article doc-type:article text http://purl.org/coar/resource_type/c_6501 https://research-explorer.ista.ac.at/record/21980 https://research-explorer.ista.ac.at/download/21980/22013 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> eng info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.nanolett.6c01462 info:eu-repo/semantics/altIdentifier/issn/1530-6984 info:eu-repo/semantics/altIdentifier/e-issn/1530-6992 info:eu-repo/semantics/altIdentifier/pmid/42223342 info:eu-repo/semantics/openAccess