Related papers: Semi-Empirical Model for Nano-Scale Device Simulat…
Charge transport in two zinc metal-organic frameworks (MOFs) has been investigated using periodic semiempirical molecular orbital calculations with the AM1* Hamiltonian. Restricted Hartree-Fock calculations underestimate the band gap…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
We study the Hartree model for two electrons with spin, living in the two-dimensional or three-dimensional space with Coulomb interactions and submitted to the potential induced by two nuclei of charge +1. In the limit where the nuclei move…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a short linear wire which is connected to para- and ferromagnetic electrodes. Molecule…
We summarize semiclassical modeling methods, including drift-diffusion, kinetic transport equation and Monte Carlo simulation approaches, utilized in studies of spin dynamics and transport in semiconductor structures. As a review of the…
Cluster-assembled metallic films show interesting electrical properties, both in the near-to-percolation regime, when deposited clusters do not form a complete layer yet, and when the film thickness is well above the electrical percolation…
An exact Quantum Kinetic Monte Carlo method is proposed to calculate electron transport for 1D Fermi Hubbard model. The method is directly formulated in real time and can be applied to extract time dependent dynamics of general interacting…
In this work we propose a channel backscattering model in which increased carrier temperature at the top of the potential energy barrier in the channel is taken into account. This model represents an extension of a previous model by the…
We present a theory for carrier transport in semiconducting nanoscale heterostructures that emphasizes the effects of strain at the interface between two different crystal structures. An exactly solvable model shows that the interface…
Coherent electron transport is investigated in a molecular device made of polymeric chain sandwiched between two metallic electrodes. Molecular system is described by a simple Huckel model, while the coupling to the electrodes is treated…
A semiclassical (SC) approach is developed for nonequilibrium quantum transport in molecular junctions. Following the early work of Miller and White [J. Chem. Phys. 84, 5059 (1986)], the many-electron Hamiltonian in second quantization is…
We present a simple model for electron transport in semiconductor devices that exhibit tunneling between the conduction and valence bands. The model is derived within the usual Bloch-Wannier formalism by a k-expansion, and is formulated in…
The multilayer multiconfiguration time-dependent Hartree theory within second quantization representation of the Fock space is applied to study correlated electron transport in models of single-molecule junctions. Extending previous work,…
While semiconductor electronics is at heart of modern world, and now uses 5nm or smaller processes of single atoms, it seems there are missing models of actual electron currents in these scales - which could help with more conscious design…
We study the current and shot noise in a linear array of metallic nanoparticles taking explicitly into consideration their discrete electronic spectra. Phonon assisted tunneling and dissipative effects on single nanoparticles are…
Simulations of scanning tunneling microscopy measurements for molecules on surfaces are traditionally based on a perturbative approach, most typically employing the Tersoff-Hamann method. This assumes that the STM tip is far from the sample…
Absolute total cross sections for electron capture between slow, highly charged ions and alkali targets have been recently measured. It is found that these cross sections follow a scaling law with the projectile charge which is different…
We study correlation effects on the transport through a quantum dot superlattice using a two-dimensional Hubbard model connected to two noninteracting leads. To calculate the zero-temperature conductance away from half-filling, we have used…
Room-temperature Coulomb blockade of charge transport through composite nanostructures containing organic inter-links has recently been observed. A pronounced charging effect in combination with the softness of the molecular links implies…
Recent advances in nano-thermometry motivate the extension of the Landauer-B\"uttiker scattering theory as to include the non-local dissipation associated with charge transport. Such a program is implemented by describing the inelastic…