Related papers: A Nested Dissection Approach to Modeling Transport…
Accurate modeling of the electronic structure of warm dense matter is a challenging problem whose solution would allow a better understanding of material properties like equation of state, opacity, and conductivity, with resulting…
We have developed a simulation system for nanoscale high-electron mobility transistors, in which the self-consistent solution of Poisson and Schr\"odinger equations is obtained with the finite element method. We solve the exact set of…
We consider the scattering matrix approach to quantum electron transport in meso- and nano-conductors. This approach is an alternative to the more conventional kinetic equation and Green's function approaches, and often is more efficient…
To assist the design of novel, highly efficient molecular junctions, a deep understanding of the precise charge transport mechanisms through these devices is of prime importance. In the present contribution, we describe a procedure to…
Due to the shorter channel length allowing faster ion/charge movement, nanoscale molecular thin films can be attractive electronic components for next-generation high-performing energy storage devices. However, controlling chemical…
A numerical method for calculation electronic structure of a nanosystem composed of a pseudoisocyanine (PIC) molecule assembled on a silver nanoparticle is developed. The electronic structure of the silver nanoparticle containing 125 atoms…
A recently proposed analytical solution for the equations of motion of the one-body Green function of the double quantum dot is extended to the out-of-equilibrium situation. By solving a linear system for the density correlators, not only…
Understanding and actively controlling the spatio-temporal dynamics of non-equilibrium electron clouds is fundamental for the design of light and electron sources, novel high-power electronic devices, and plasma-based applications. However,…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
We present a formulation of a nonequilibrium Green's function method for thermal current in nanojunction atomic systems with nonlinear interactions. This first-principle approach is applied to the calculation of the thermal conductance in…
The renormalization-decimation algorithm (RDA) of L\'opez Sancho et al. is used in quantum transport theory to calculate bulk and surface Green's functions. We derive an improved version of the RDA for the case of very long quasi…
Using the non-equilibrium Keldysh Green's function formalism, we show that the non-equilibrium charge transport in nanoscopic quantum networks takes place via {\it current eigenmodes} that possess characteristic spatial patterns. We…
Nonequilibrium Greens function techniques (NEGF) combined with density functional theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nanojunctions in the coherent…
It is shown that the hydrodynamic modes of a dilute granular gas of inelastic hard spheres can be identified, and calculated in the long wavelength limit. Assuming they dominate at long times, formal expressions for the Navier-Stokes…
We introduce a theoretical and numerical method to investigate the properties of electro-osmotic flows under conditions of extreme confinement. The present approach, aiming to provide a simple modeling of electrolyte solutions described as…
A novel method for fast fabrication of mesoscopic multilayered graphene electronic devices utilizing nanoprobes to exfoliate graphite flakes is developed. The magnetoresistance of these devices exhibit pronounced Shubnikov-de Haas…
Physical parameters characterising electrokinetic transport in a confined electrolyte solution are reconstructed from the generic transport coefficients obtained within the classical non-equilibrium statistical thermodynamic framework. The…
The entropy of a system gives a powerful insight into its microscopic degrees of freedom, however standard experimental ways of measuring entropy through heat capacity are hard to apply in mesoscale and nanoscale systems, as they require…
A general approach based on gauge invariance requirements has been developed for automatic construction of quantum kinetic equation in electron systems, far for equilibrium. Proposed theoretical scheme has high generality and automatism and…
The equilibrium density of fluids under nanoconfinement can differ substantially from their bulk density. Using a mean-field approach to describe the energetic landscape near the carbon nanotube (CNT) wall, we obtain analytical results…