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J Chem Phys ; 151(17): 174110, 2019 Nov 07.
Artigo em Inglês | MEDLINE | ID: mdl-31703520


In the nonequilibrium Green's function approach, the approximation of the correlation self-energy at the second-Born level is of particular interest, since it allows for a maximal speed-up in computational scaling when used together with the generalized Kadanoff-Baym ansatz for the Green's function. The present day numerical time-propagation algorithms for the Green's function are able to tackle first principles simulations of atoms and molecules, but they are limited to relatively small systems due to unfavorable scaling of self-energy diagrams with respect to the basis size. We propose an efficient computation of the self-energy diagrams by using tensor-contraction operations to transform the internal summations into functions of external low-level linear algebra libraries. We discuss the achieved computational speed-up in transient electron dynamics in selected molecular systems.

Nanoscale ; 11(25): 12296-12304, 2019 Jul 07.
Artigo em Inglês | MEDLINE | ID: mdl-31211315


We investigate time-resolved charge transport through graphene nanoribbons supplemented with adsorbed impurity atoms. Depending on the location of the impurities with respect to the hexagonal carbon lattice, the transport properties of the system may become invisible to the impurity due to the symmetry properties of the binding mechanism. This motivates a chemical sensing device since dopants affecting the underlying sublattice symmetry of the pristine graphene nanoribbon introduce scattering. Using the time-dependent Landauer-Büttiker formalism, we extend the stationary current-voltage picture to the transient regime, where we observe how the impurity invisibility takes place at sub-picosecond time scales further motivating ultrafast sensor technology. We further characterize time-dependent local charge and current profiles within the nanoribbons, and we identify rearrangements of the current pathways through the nanoribbons due to the impurities. We finally study the behavior of the transients with ac driving which provides another way of identifying the lattice-symmetry breaking caused by the impurities.

Nanoscale ; 7(18): 8627-35, 2015 May 14.
Artigo em Inglês | MEDLINE | ID: mdl-25901473


Today graphene nanoribbons and other graphene-based nanostructures can be synthesized with atomic precision. But while investigations have concentrated on straight graphene ribbons of fixed crystal orientation, ribbons with intrinsic curvature have remained mainly unexplored. Here, we investigate electronic transport in intrinsically curved graphene nanoribbons coupled to straight leads using two computational approaches. Stationary approach shows how transport gaps are affected both by the straight leads and by the degree of edge asymmetry in the curved ribbons. An advanced time-dependent approach shows that behind the façade of calm stationary transport the currents run violently: curvature triggers temporally and spatially focused electric currents, to the extent that for short durations single carbon-carbon bonds carry currents far exceeding the steady-state currents in the entire ribbons. Recognizing this focusing is pivotal for a robust design of graphene sensors and circuitries.