Related papers: Semi-Empirical Model for Nano-Scale Device Simulat…
Transport of electrons through two-dimensional semiconductor structures on the nanoscale in the presence of perpendicular magnetic field depends on the interplay of geometry of the system, the leads, and the magnetic length. We use a…
The spinless Falicov-Kimball model exhibits outside the particle-hole symmetric point different stable nonhomogeneous charge orderings. These include the well known charge stripes and a variety of orderings with phase separated domains,…
The discovery of nanostructures and the development of growth and fabrication techniques of one- and two-dimensional materials provide the possibility to probe experimentally heat transport in low-dimensional systems. Nevertheless measuring…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
Relaxation dynamics of embedded metal nanoparticles after ultrafast laser pulse excitation is driven by thermal phenomena of different origins the accurate description of which is crucial for interpreting experimental results: hot electron…
We present a method to analyze the results of first-principles based calculations of electronic currents including inelastic electron-phonon effects. This method allows us to determine the electronic and vibrational symmeties in play, and…
We study arrays of parallel doped semiconductor nanowires in a temperature range where the electrons propagate through the nanowires by phonon assisted hops between localized states. By solving the Random Resistor Network problem, we…
We present a first-principles numerical implementation of Landauer formalism for electrical transport in nanostructures characterized down to the atomic level. The novelty and interest of our method lies essentially on two facts. First of…
We have developed an efficient simulation tool 'GOLLUM' for the computation of electrical, spin and thermal transport characteristics of complex nanostructures. The new multi-scale, multi-terminal tool addresses a number of new challenges…
We present a detailed microscopic study of quasi-ballistic transport in deep submicron semiconductor channels. In particular, we study the crossover between the diffusive and ballistic regimes of transport and identify signatures in the…
The multilayer multiconfiguration time-dependent Hartree method is employed to study vibrationally coupled charge transport in models of single molecule junctions. To increase the efficiency of the simulation method, a representation of the…
The increased complexity and reduced size of (opto-)electronic devices demands for quantitative descriptions of excess carrier transport and recombination via various mechanisms. In addition, experimental methods capable of resolving…
Strongly interacting electron systems can provide insight into quantum many-body phenomena, such as Mott insulating behavior and spin liquidity, facilitating semiconductor optimization. The Fermi-Hubbard model is the prototypical model used…
Multiscale simulation approaches are needed in order to address scientific and technological questions in the rapidly developing field of carbon nanotube electronics. In this paper, we describe an effort underway to develop a comprehensive…
Self-heating in next-generation, high-power-density field-effect transistor limits performance and complicates fabrication. Here, we introduce NEP-FET, a machine-learned framework for device-scale heat transport simulations of field-effect…
Elucidating transport mechanisms and predicting transport coefficients is crucial for advancing material innovation, design, and application. Yet, state-of-the-art calculations are restricted to exact simulations of small lattices with…
We present an {\it ab initio} analysis of electron conduction through a $C_{60}$ molecular device. Charge transfer from the device electrodes to the molecular region is found to play a crucial role in aligning the lowest unoccupied…
The calculated electron mobility for a graphene nanoribbon as a function of applied electric field has been found to have a large threshold field for entering a nonlinear transport regime. This field depends on the lattice temperature,…
A nano-system in which electrons interact and in contact with Fermi leads gives rise to an effective one-body scattering which depends on the presence of other scatterers in the attached leads. This non local effect is a pure many-body…
Theoretical models for the liquid-vapor and metal-nonmetal transitions of alkali fluids are investigated. Mean-field models are considered first but shown to be inadequate. An alternate approach is then studied in which each statistical…