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We present dynamical transport calculations based on a tight-binding approximation to adiabatic time-dependent density functional theory (TD-DFTB). The reduced device density matrix is propagated through the Liouville-von Neumann equation.…
We investigate the quantum transport through a single-wall carbon nanotube connected to leads in the presence of an external radiation field. We analyze the conductance spectrum as a function of the frequency and strength of the field. We…
We present a method to calculate the natural line width and energy dependent line shape due to fluorescence decay of core excited atoms within a full relativistic multi-reference configuration interaction theory. The atomic absorption lines…
We propose an efficient numerical method to study the transport properties of armchair graphene ribbons in the presence of a generic external potential. The method is based on a continuum envelope-function description with physical boundary…
A recently developed density functional method, within Hohenberg-Kohn-Sham framework, is used for faithful description of atoms, molecules in Cartesian coordinate grid, by using an LCAO-MO ansatz. Classical Coulomb potential is obtained by…
The current study extends previous analytical and numerical solutions of chronopotentiometric response of one-dimensional systems consisting of three layers to the more realistic two-dimensional heterogeneous ion-permselective medium. An…
We develop a new approach to electron transport in mesoscopic systems by using a particular single-particle basis. Although this basis generates redundant many-particle amplitudes, it greatly simplifies the treatment. By using our method…
The Kohn-Luttinger envelope-function method is generalized to the case of heterostructures with atomically sharp heterojunctions based on lattice-matched layers of related semiconductors with zinc-blende symmetry. For electron states near…
We review and further develop the recently introduced numerical approach for scattering calculations based on a so called pseudo-time Schroedinger equation, which is in turn a modification of the damped Chebyshev polynomial expansion…
We investigate thermoelectric transport in monolayer graphene across a finite complex barrier within a Landauer scattering framework. Solving the Dirac-Weyl problem exactly, we show that the imaginary part of the barrier renders the…
Calculating an exact self energy for ab initio transport calculations relevant to ``Molecular Electronics'' can be troublesome. Errors or insufficient approximations made at this step are often the reason why many molecular transport…
We present a separable expansion approximation method for Coulomb-like potentials which is based on Schwinger variational principle and uses Coulomb-Sturmian functions as basis states. The new scheme provides faster convergence with respect…
The Quantum Lattice Boltzmann Method (QLBM) has emerged as one of the most promising quantum computing approaches for the numerical simulation of problems in computational fluid dynamics (CFD). The dynamics is formulated in terms of…
We present a numerical method to solve the optimal transport problem with a quadratic cost when the source and target measures are periodic probability densities. This method is based on a numerical resolution of the corresponding…
We derive the explicit analytical form of the time-dependent coupling parameter to an external field for perfect absorption of traveling single photon fields with arbitrary temporal profiles by a tunable single input-output open quantum…
Coherent-population-trapping resonance is a quantum interference effect that appears in the two-photon transitions between the ground-state hyperfine levels of alkali atoms and is often utilized in miniature clock devices. To quantitatively…
We determine the complete trans-series solution for the (non-relativistic) moments of the rapidity density in the Lieb-Liniger model. The trans-series is written explicitly in terms of a perturbative basis, which can be obtained from the…
We investigate the synthetic metric spacetime structure of the sub-Lorentzian Heisenberg group and we study the optimal transport problem in this space. The sub-Lorentzian version of Brenier's theorem is established in this setting.…
We develop an rf circuit model for single walled carbon nanotubes for both dc and capacitively contacted geometries. By modeling the nanotube as a nano-transmission line with distributed kinetic and magnetic inductance as well as…
Formulas for transverse conductance in quantum Maxwellian collisional plasma are deduced. The kinetic Von Neumann equation in momentum space with collision integral in the relaxation form is used. It is shown, that at Planck's constant…