dc.contributor.author | Tuovinen, Riku | |
dc.contributor.author | van Leeuwen, Robert | |
dc.contributor.author | Perfetto, Enrico | |
dc.contributor.author | Stefanucci, Gianluca | |
dc.date.accessioned | 2022-03-25T10:54:28Z | |
dc.date.available | 2022-03-25T10:54:28Z | |
dc.date.issued | 2021 | |
dc.identifier.citation | Tuovinen, 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.other | CONVID_51773526 | |
dc.identifier.uri | https://jyx.jyu.fi/handle/123456789/80376 | |
dc.description.abstract | The 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.mimetype | application/pdf | |
dc.language.iso | eng | |
dc.publisher | AIP Publishing | |
dc.relation.ispartofseries | Journal of Chemical Physics | |
dc.rights | In Copyright | |
dc.title | Electronic transport in molecular junctions : The generalized Kadanoff–Baym ansatz with initial contact and correlations | |
dc.type | research article | |
dc.identifier.urn | URN:NBN:fi:jyu-202203252062 | |
dc.contributor.laitos | Fysiikan laitos | fi |
dc.contributor.laitos | Department of Physics | en |
dc.type.uri | http://purl.org/eprint/type/JournalArticle | |
dc.type.coar | http://purl.org/coar/resource_type/c_2df8fbb1 | |
dc.description.reviewstatus | peerReviewed | |
dc.relation.issn | 0021-9606 | |
dc.relation.numberinseries | 9 | |
dc.relation.volume | 154 | |
dc.type.version | publishedVersion | |
dc.rights.copyright | © 2021 Author(s). | |
dc.rights.accesslevel | openAccess | fi |
dc.type.publication | article | |
dc.subject.yso | kvanttifysiikka | |
dc.format.content | fulltext | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p5564 | |
dc.rights.url | http://rightsstatements.org/page/InC/1.0/?language=en | |
dc.relation.doi | 10.1063/5.0040685 | |
dc.type.okm | A1 | |