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The approach is based on a formally exact, projection-based quantum embedding technique that combines correlated many-electron wavefunction models for the molecular region with a density functional theory (DFT) description of the metallic electrodes. This is achieved by constructing a specialized Hamiltonian for the molecular domain, leveraging Dyson orbitals corresponding to the ionized and electron-attached states of the embedded molecule. The effectiveness of this wavefunction-in-DFT embedding scheme is demonstrated through transport calculations for SMJs containing benzene-1,4-diamine and its substituted derivatives, employing Hartree\u2013Fock, SOS-ADC(2), and CCSD methods for the molecular subsystem. The results show a marked improvement in the predicted zero-bias conductance compared to conventional DFT-based transport modeling employing the PBE functional. The proposed methodology provides a systematic way to select the most suitable electronic structure methods for the different parts of the system, maintaining a balance between accuracy and computational cost, while ensuring a proper description of electronic correlation within the molecule, which may notably impact electron transport in certain systems.<\/jats:p>","DOI":"10.1063\/5.0313307","type":"journal-article","created":{"date-parts":[[2026,2,3]],"date-time":"2026-02-03T12:46:02Z","timestamp":1770122762000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":1,"title":["Improved molecular conductance predictions using wavefunction-in-DFT quantum embedding"],"prefix":"10.1063","volume":"164","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6806-644X","authenticated-orcid":false,"given":"D\u00e1vid P.","family":"Jelenfi","sequence":"first","affiliation":[{"name":"Hevesy Gy\u00f6rgy Ph.D. School of Chemistry, ELTE E\u00f6tv\u00f6s Lor\u00e1nd University 1 , P\u00e1zm\u00e1ny P\u00e9ter S\u00e9t\u00e1ny 1\/A, Budapest H-1117,","place":["Hungary"]},{"name":"Laboratory of Theoretical Chemistry, Institute of Chemistry, ELTE E\u00f6tv\u00f6s Lor\u00e1nd University 2 , P\u00e1zm\u00e1ny P\u00e9ter S\u00e9t\u00e1ny 1\/A, Budapest H-1117,","place":["Hungary"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6570-2917","authenticated-orcid":false,"given":"D\u00e1vid","family":"Mester","sequence":"additional","affiliation":[{"name":"Department of Physical Chemistry and Materials Science, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics 3 , M\u0171egyetem rkp. 3, H-1111 Budapest,","place":["Hungary"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7974-6141","authenticated-orcid":false,"given":"Attila","family":"Tajti","sequence":"additional","affiliation":[{"name":"Laboratory of Theoretical Chemistry, Institute of Chemistry, ELTE E\u00f6tv\u00f6s Lor\u00e1nd University 2 , P\u00e1zm\u00e1ny P\u00e9ter S\u00e9t\u00e1ny 1\/A, Budapest H-1117,","place":["Hungary"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1885-3557","authenticated-orcid":false,"given":"P\u00e9ter G.","family":"Szalay","sequence":"additional","affiliation":[{"name":"Laboratory of Theoretical Chemistry, Institute of Chemistry, ELTE E\u00f6tv\u00f6s Lor\u00e1nd University 2 , P\u00e1zm\u00e1ny P\u00e9ter S\u00e9t\u00e1ny 1\/A, Budapest H-1117,","place":["Hungary"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2026,2,3]]},"reference":[{"key":"2026040809064833200_c1","doi-asserted-by":"publisher","first-page":"381","DOI":"10.1038\/s42254-019-0055-1","article-title":"Single-molecule quantum-transport phenomena in break junctions","volume":"1","year":"2019","journal-title":"Nat. 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