Related papers: Current rectification by simple molecular quantum …
We present the effects of nonlinear corrections to the single differential cross section d\sigma/dQ^2 and the reduced cross section \sigma_r (x,Q^2) for the neutral current (NC) e-p scattering at the leading order (LO) and the…
Transport properties of asymmetric molecular structure are studied within the kinetic equation approach, taking into consideration the electron interaction in the self-consistent manner (SCF procedure). The device is made of a molecule…
Calculation of current and order parameter distribution in inhomogeneous superconductors is often based on a self-consistent solution of Eilenberger equations for quasiclassical Green's functions. Compared to the original Gorkov equations,…
Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
We present an atomic orbital based approximate scheme for self-interaction correction (SIC) to the local density approximation of density functional theory. The method, based on the idea of Filippetti and Spaldin [Phys. Rev. B 67, 125109…
Despite recent advances, systematic quantitative treatment of the electron correlation problem in extended systems remains a formidable task. Systematically improvable Green's function methods capable of quantitatively describing weak and…
This thesis investigates the mechanically controlled break junctions, with a particular emphasis on elucidating the behaviour of molecular currents at room temperature. The core of this experimental investigation involves a detailed…
We analyze charge-$e/4$ quasiparticle tunneling between the edges of a point contact in a non-Abelian model of the $\nu=5/2$ quantum Hall state. We map this problem to resonant tunneling between attractive Luttinger liquids and use the…
A simple and efficient approximation scheme to study electronic transport characteristics of strongly correlated nano devices, molecular junctions or heterostructures out of equilibrium is provided by steady-state cluster perturbation…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
A current constrained approach is proposed to calculate negative differential conductance in molecular nano-junctions. A four-site junction is considered where a steady-state current is forced by inserting only the two central sites within…
Numerical renormalization group and conformal field theory work indicate that the two impurity Kondo Hamiltonian has a non-Fermi liquid critical point separating the Kondo-screening phase from the inter-impurity singlet phase when…
The ionization by photon or electron impact of the inner (2a1) and outer (1t2) valence orbitals of the CH4 molecule is investigated theoretically. In spite of a number of approximations, including a monocentric approach and a rather simple…
We investigate the nonlinear current-voltage characteristic of mesoscopic conductors and the current generated through rectification of an alternating external bias. To leading order in applied voltages both the nonlinear and the rectified…
The moment of inertia for nuclear collective rotations is derived within a semiclassical approach based on the Inglis cranking and Strutinsky shell-correction methods, improved by surface corrections within the nonperturbative…
We address an unexpectedly large rectification using a simple quantum wire with correlated site potentials. The external electric field, associated with voltage bias, leads to unequal charge currents for two different polarities of external…
This article describes a method for calculating higher order or nonadiabatic corrections in Born-Oppenheimer theory and its interaction with the translational degrees of freedom. The method uses the Wigner-Weyl correspondence to map nuclear…
We have investigated the thermal rectification phenomenon in a single-wall mass graded carbon nanotube by molecular dynamics simulation. Second generation Brenner potential has been used to model the inter atomic carbon interaction. Fixed…
We propose an approach allowing the computation of currents and their correlations in interacting multiterminal mesoscopic systems involving quantum dots coupled to normal and/or superconducting leads. The formalism relies on the expression…
Accurate computer simulations of the rotational dynamics of linear molecules solvated in He clusters indicate that the large-size (nano-droplet) regime is attained quickly for light rotors (HCN, CO) and slowly for heavy ones (OCS, N$_2$O,…