Related papers: Electrons in Dry DNA from Density Functional Calcu…
Numerous experiments on charge transfer in DNA yield a contradictory picture of the transfer: on the one hand they suggest that it is a very slow process and the charge is almost completely localized on one Watson-Crick pair, but on the…
To study the elastic properties of rod-like DNA nanostructures, we perform long simulations of these structure using the oxDNA coarse-grained model. By analysing the fluctuations in these trajectories we obtain estimates of the bend and…
Previous theoretical studies have shown that measuring the transverse current across DNA strands while they translocate through a nanopore or channel may provide a statistically distinguishable signature of the DNA bases, and may thus allow…
In the last decade, computational studies of liquid water have mostly concentrated on ground state properties. However recent spectroscopic measurements have been used to infer the structure of water, and the interpretation of optical and…
We probe the strength of electron-electron interactions using magnetoconductivity measurements of two-dimensional non-degenerate electrons on liquid helium at 1.22 K. Our data extend to electron densities that are two orders of magnitude…
Helical molecules have been identified as potential candidates for investigating electronic transport, spin filtering, or even piezoelectricity. However, the description of the transport mechanism is not straightforward in single molecular…
The two-dimensional carbon allotrope graphene has recently attracted a lot of attention from researchers in the disciplines of Lattice Field Theory, Lattice QCD and Monte Carlo calculations. This interest has been prompted by several…
Lectures deal with the theory of electronic transport, in particular with the electrical conductivity, in systems dominated by strong electron-electron repulsion. The concept of charge stiffness is introduced to distinguish conductors and…
We use multiband real space Green's functions computed using open-boundary conditions for clean GaN to exactly solve the potential-scattering Dyson equation to obtain the electronic structure of single nitrogen and gallium vacancies. From…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
We develop a new general algorithm for finding a regular tight-binding lattice Hamiltonian in infinite dimensions for an arbitrary given shape of the density of states (DOS). The availability of such an algorithm is essential for the…
We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
We study the transport of charge due to polarons in a model of DNA which takes in account its 3D structure and the coupling of the electron wave function with the H--bond distortions and the twist motions of the base pairs. Perturbations of…
Based on generalized quantum Langevin equations for the tight-binding wave function amplitudes and lattice displacements, electron and phonon quantum transport are obtained exactly using molecular dynamics (MD) in the ballistic regime. The…
Electrical energy is considered as a fundamental parameter for inclusion in Fermi gas theory, in addition to thermal energy. It is argued that electrical energy can move some electrons to above the Fermi Level, providing free charges to…
We study coherent quantum transport through a superconducting film connected to normal-metal electrodes. Simple expressions for the differential conductance and the local density of states are obtained in the clean limit and for transparent…
We present a hybrid method based on a combination of quantum/classical molecular dynamics (MD) simulations and a mod el Hamiltonian approach to describe charge transport through bio-molecular wires with variable lengths in presence o f a…
We show that by integrating out the electric field and incorporating proper boundary conditions, a semiclassical Boltzmann equation can describe electron transport properties, continuously from the diffusive to ballistic regimes. General…
A model for the motion of ring-shaped DNA in a gel is introduced and studied by numerical simulations and a mean-field approximation. The ring motion is mediated by finger-shaped loops (hernias) that move in an amoeba-like fashion around…