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dc.contributor.advisorSanvito, Stefano
dc.contributor.authorMelo Souza, Amaury de
dc.date.accessioned2017-06-01T16:32:18Z
dc.date.available2017-06-01T16:32:18Z
dc.date.issued2015
dc.identifier.citationAmaury de Melo Souza, 'Molecular electronics: first principles and model approaches', [thesis], Trinity College (Dublin, Ireland). School of Physics, 2015, pp 218
dc.identifier.otherTHESIS 10665
dc.identifier.urihttp://hdl.handle.net/2262/80348
dc.description.abstractThis thesis deals with the application and the development of computational tools for the study of ground state and electronic transport properties of molecular junctions. The calculations can be divided in two main categories, depending on whether they are based on first-principles or model Hamiltonians, respectively. From the point of view of first- principles calculations, the ground state properties are studied within density functional theory (DFT) and the electronic transport within the non-equilibrium Green’s functions (NEGF) formalism. From the point of view of model Hamiltonians, the electronic transport is calculated by means of the density matrix formalism by solving master equations (ME), where all the parameters can be obtained from first-principles calculations. These approaches allow us to study the electronic transport in different regimes: for strong electrode-molecule coupling, where tunneling is the doming mechanism, as well as for weak electronic coupling, where Coulomb blockade dominates.
dc.format1 volume
dc.language.isoen
dc.publisherTrinity College (Dublin, Ireland). School of Physics
dc.relation.isversionofhttp://stella.catalogue.tcd.ie/iii/encore/record/C__Rb16187487
dc.subjectPhysics, Ph.D.
dc.subjectPh.D. Trinity College Dublin
dc.titleMolecular electronics: first principles and model approaches
dc.typethesis
dc.type.supercollectionthesis_dissertations
dc.type.supercollectionrefereed_publications
dc.type.qualificationlevelDoctoral
dc.type.qualificationnameDoctor of Philosophy (Ph.D.)
dc.rights.ecaccessrightsopenAccess
dc.format.extentpaginationpp 218
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