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dc.contributor.authorTuovinen, Riku
dc.contributor.authorvan Leeuwen, Robert
dc.contributor.authorPerfetto, Enrico
dc.contributor.authorStefanucci, Gianluca
dc.date.accessioned2022-03-25T10:54:28Z
dc.date.available2022-03-25T10:54:28Z
dc.date.issued2021
dc.identifier.citationTuovinen, R., van Leeuwen, R., Perfetto, E., & Stefanucci, G. (2021). Electronic transport in molecular junctions : The generalized Kadanoff–Baym ansatz with initial contact and correlations. <i>Journal of Chemical Physics</i>, <i>154</i>(9), Article 094104. <a href="https://doi.org/10.1063/5.0040685" target="_blank">https://doi.org/10.1063/5.0040685</a>
dc.identifier.otherCONVID_51773526
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/80376
dc.description.abstractThe generalized Kadanoff–Baym ansatz (GKBA) offers a computationally inexpensive approach to simulate out-of-equilibrium quantum systems within the framework of nonequilibrium Green’s functions. For finite systems, the limitation of neglecting initial correlations in the conventional GKBA approach has recently been overcome [Karlsson et al., Phys. Rev. B 98, 115148 (2018)]. However, in the context of quantum transport, the contacted nature of the initial state, i.e., a junction connected to bulk leads, requires a further extension of the GKBA approach. In this work, we lay down a GKBA scheme that includes initial correlations in a partition-free setting. In practice, this means that the equilibration of the initially correlated and contacted molecular junction can be separated from the real-time evolution. The information about the contacted initial state is included in the out-of-equilibrium calculation via explicit evaluation of the memory integral for the embedding self-energy, which can be performed without affecting the computational scaling with the simulation time and system size. We demonstrate the developed method in carbon-based molecular junctions, where we study the role of electron correlations in transient current signatures.en
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherAIP Publishing
dc.relation.ispartofseriesJournal of Chemical Physics
dc.rightsIn Copyright
dc.titleElectronic transport in molecular junctions : The generalized Kadanoff–Baym ansatz with initial contact and correlations
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202203252062
dc.contributor.laitosFysiikan laitosfi
dc.contributor.laitosDepartment of Physicsen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.description.reviewstatuspeerReviewed
dc.relation.issn0021-9606
dc.relation.numberinseries9
dc.relation.volume154
dc.type.versionpublishedVersion
dc.rights.copyright© 2021 Author(s).
dc.rights.accesslevelopenAccessfi
dc.subject.ysokvanttifysiikka
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p5564
dc.rights.urlhttp://rightsstatements.org/page/InC/1.0/?language=en
dc.relation.doi10.1063/5.0040685


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