FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2971258254> ?p ?o ?g. }

• W2971258254 abstract "Molecular simulations of transport dynamics in nanostructures usually require the implementation of open quantum boundary conditions. This can be instrumented in different frameworks including Green’s functions, absorbing potentials, or the driven Liouville von Neumann equation, among others. In any case, the application of these approaches involves the use of large electrodes that introduce a high computational demand when dealing with first-principles calculations. Here, we propose a hybrid scheme where the electrodes are described at a semiempirical, tight binding level, coupled to a molecule or device represented with density functional theory (DFT). This strategy allows us to use massive electrodes at a negligible computational cost, preserving the accuracy of the DFT method in the modeling of the transport properties, provided that the electronic structure of every lead is properly defined to behave as a conducting fermionic reservoir. We study the nature of the multiscale coupling and validate the methodology through the computation of the tunneling decay constant in polyacetylene and of quantum interference effects in an aromatic ring. The present implementation is applied both in microcanonical and grand-canonical frameworks, in the last case using the Driven Liouville von Neumann equation, discussing the advantages of one or the other. Finally, this multiscale scheme is employed to investigate the role of an electric field applied normally to transport in the conductance of polyacetylene. It is shown that the magnitude and the incidence angle of the applied field have a considerable effect on the electron flow, hence constituting an interesting tool for current control in nanocircuits." @default.
• W2971258254 created "2019-09-05" @default.
• W2971258254 creator A5018259840 @default.
• W2971258254 creator A5050765749 @default.
• W2971258254 creator A5072054607 @default.
• W2971258254 creator A5076583687 @default.
• W2971258254 date "2019-08-27" @default.
• W2971258254 modified "2023-10-10" @default.
• W2971258254 title "Multiscale approach to electron transport dynamics" @default.
• W2971258254 cites W1971182951 @default.
• W2971258254 cites W1979781149 @default.
• W2971258254 cites W1981368803 @default.
• W2971258254 cites W1991053725 @default.
• W2971258254 cites W1995120156 @default.
• W2971258254 cites W2009049836 @default.
• W2971258254 cites W2010820619 @default.
• W2971258254 cites W2017258601 @default.
• W2971258254 cites W2017369035 @default.
• W2971258254 cites W2032856626 @default.
• W2971258254 cites W2061322497 @default.
• W2971258254 cites W2067028739 @default.
• W2971258254 cites W2070565200 @default.
• W2971258254 cites W2088406793 @default.
• W2971258254 cites W2090917881 @default.
• W2971258254 cites W2095556220 @default.
• W2971258254 cites W2118740470 @default.
• W2971258254 cites W2138726794 @default.
• W2971258254 cites W2247007506 @default.
• W2971258254 cites W2313671987 @default.
• W2971258254 cites W2331468273 @default.
• W2971258254 cites W2592247311 @default.
• W2971258254 cites W2943784535 @default.
• W2971258254 cites W2944127597 @default.
• W2971258254 cites W3101151366 @default.
• W2971258254 cites W4229701008 @default.
• W2971258254 doi "https://doi.org/10.1063/1.5112372" @default.
• W2971258254 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31470704" @default.
• W2971258254 hasPublicationYear "2019" @default.
• W2971258254 type Work @default.
• W2971258254 sameAs 2971258254 @default.
• W2971258254 citedByCount "5" @default.
• W2971258254 countsByYear W29712582542020 @default.
• W2971258254 countsByYear W29712582542021 @default.
• W2971258254 countsByYear W29712582542023 @default.
• W2971258254 crossrefType "journal-article" @default.
• W2971258254 hasAuthorship W2971258254A5018259840 @default.
• W2971258254 hasAuthorship W2971258254A5050765749 @default.
• W2971258254 hasAuthorship W2971258254A5072054607 @default.
• W2971258254 hasAuthorship W2971258254A5076583687 @default.
• W2971258254 hasConcept C11413529 @default.
• W2971258254 hasConcept C120398109 @default.
• W2971258254 hasConcept C121332964 @default.
• W2971258254 hasConcept C121864883 @default.
• W2971258254 hasConcept C141123601 @default.
• W2971258254 hasConcept C147597530 @default.
• W2971258254 hasConcept C152365726 @default.
• W2971258254 hasConcept C182063899 @default.
• W2971258254 hasConcept C182310444 @default.
• W2971258254 hasConcept C185592680 @default.
• W2971258254 hasConcept C41008148 @default.
• W2971258254 hasConcept C45374587 @default.
• W2971258254 hasConcept C62520636 @default.
• W2971258254 hasConcept C84114770 @default.
• W2971258254 hasConcept C86025842 @default.
• W2971258254 hasConceptScore W2971258254C11413529 @default.
• W2971258254 hasConceptScore W2971258254C120398109 @default.
• W2971258254 hasConceptScore W2971258254C121332964 @default.
• W2971258254 hasConceptScore W2971258254C121864883 @default.
• W2971258254 hasConceptScore W2971258254C141123601 @default.
• W2971258254 hasConceptScore W2971258254C147597530 @default.
• W2971258254 hasConceptScore W2971258254C152365726 @default.
• W2971258254 hasConceptScore W2971258254C182063899 @default.
• W2971258254 hasConceptScore W2971258254C182310444 @default.
• W2971258254 hasConceptScore W2971258254C185592680 @default.
• W2971258254 hasConceptScore W2971258254C41008148 @default.
• W2971258254 hasConceptScore W2971258254C45374587 @default.
• W2971258254 hasConceptScore W2971258254C62520636 @default.
• W2971258254 hasConceptScore W2971258254C84114770 @default.
• W2971258254 hasConceptScore W2971258254C86025842 @default.
• W2971258254 hasFunder F4320334832 @default.
• W2971258254 hasFunder F4320335478 @default.
• W2971258254 hasIssue "8" @default.
• W2971258254 hasLocation W29712582541 @default.
• W2971258254 hasLocation W29712582542 @default.
• W2971258254 hasOpenAccess W2971258254 @default.
• W2971258254 hasPrimaryLocation W29712582541 @default.
• W2971258254 hasRelatedWork W1572523360 @default.
• W2971258254 hasRelatedWork W2032938226 @default.
• W2971258254 hasRelatedWork W2109210349 @default.
• W2971258254 hasRelatedWork W2340975493 @default.
• W2971258254 hasRelatedWork W2748952813 @default.
• W2971258254 hasRelatedWork W2899084033 @default.
• W2971258254 hasRelatedWork W3092074615 @default.
• W2971258254 hasRelatedWork W3092610140 @default.
• W2971258254 hasRelatedWork W4283012606 @default.
• W2971258254 hasRelatedWork W4312418985 @default.
• W2971258254 hasVolume "151" @default.
• W2971258254 isParatext "false" @default.
• W2971258254 isRetracted "false" @default.
• W2971258254 magId "2971258254" @default.

• next