相关论文: Quantum interference in coherent tunnelling throug…
We perform a systematic analysis of quantum interference in nonsequential double ionization focusing on the recollision-excitation with subsequent ionization (RESI) mechanism, employing the strong-field approximation (SFA). We find that…
The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…
We investigate the effect of different edge types on the statistical properties of both the energy spectrum of closed graphene billiards and the conductance of open graphene cavities in the semiclassical limit. To this end, we use the…
Destructive quantum interference in molecular junctions might be used to build molecular quantum rulers, allowing to quantify changes in external control parameters electrically. For this reason, it is important to understand which patterns…
Electron transport and quantum conductance through an armchair graphene and its oxidized graphene- containing form were investigated by the density functional theory (DFT) method and the implementation of the non-equilibrium Green function…
Molecular electronics offers unique scientific and technological possibilities, resulting from both the nanometre scale of the devices and their reproducible chemical complexity. Two fundamental yet different effects, with no classical…
Since the concepts for the implementation of data storage and logic gates used in conventional electronics cannot be simply downscaled to the level of single molecule devices, new architectural paradigms are needed, where quantum…
Electron transport is theoretically investigated in a molecular device made of anthracene molecule attached to the electrodes by thiol end groups in two different configurations (para and meta, respectively). Molecular system is described…
Based on combined density functional theory and nonequilibrium Greens function quantum transport studies, we have demonstrated quantum interference effects on the transverse conductance of Hachimoji synthetic nucleic acids placed between…
Based on tight-binding model and a generalized Green's function method in Landauer-B\"uttiker formalism, the effects of quantum interference (QI) on the noise power and Fano factor of an armchair graphene nanoribbon (aGNR) sandwiched…
We discuss the general form of the transmission spectrum through a molec- ular junction in terms of the Green function of the isolated molecule. By introducing a tight binding method, we are able to translate the Green func- tion properties…
Quantum interference (QI) effects in molecular systems are a topic of emerging interest in electron transport studies of single molecule junctions. In a recent Letter, Xia et al. employed a graphical scheme introduced by my colleagues and…
Quantum interference (QI) in two types of deformed carbon nanotubes (CNTs), i.e., axially stretched and AFM tip-deformed CNTs, has been investigated by the pi-electron only and four-orbital tight-binding (TB) method. It is found that the…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
We report on a novel non-linear electric field effect in the conductivity of disordered conductors. We find that an electric field gives rise to dephasing in the particle-hole channel, which depresses the interference effects due to…
We perform electronic structure and quantum transport studies of dangling bond loops created on H-passivated Si(100) surfaces and connected to carbon nanoribbon leads. We model loops with straight and zigzag topologies as well as with…
We develope a theory of a fundamental effect of the interaction-induced decoherence of the electron wave function in a disordered metal. With the aid of the Keldysh technique and the path integral formalism we derive a formally exact…
The accurate determination of the lowest electron attachment ($EA$) and ionization ($IP$) energies for molecules embedded in molecular junctions is important for correctly estimating, \emph{e.g.}, the magnitude of the currents ($I$) or the…
Using first-principles molecular dynamics, we study the influence of nuclear quantum effects (NQEs) and nonlocal exchange--correlation density functionals (DFs) near molecular dissociation in liquid hydrogen. NQEs strongly influence…
Using self-energy-corrected density functional theory (DFT) and a coherent scattering-state approach, we explain current-voltage (IV) measurements of four pyridine-Au and amine-Au linked molecular junctions with quantitative accuracy.…