Efficient atomic self-interaction correction scheme for non-equilibrium quantum transport

Density functional theory calculations of electronic transport based on local exchange and correlation functionals contain self-interaction errors. These originate from the interaction of an electron with the potential generated by itself and may be significant in metal-molecule-metal junctions due to the localized nature of the molecular orbitals. As a consequence, insulating molecules in weak contact with metallic electrodes erroneously form highly conducting junctions, a failure similar to the inability of local functionals of describing Mott-Hubbard insulators. Here we present a fully self-consistent and still computationally undemanding self-interaction correction scheme that overcomes these limitations. The method is implemented in the Green's function non-equilibrium transport code Smeagol and applied to the prototypical cases of benzene molecules sandwiched between gold electrodes. The self-interaction corrected Kohn-Sham highest occupied molecular orbital now reproduces closely the negative of the molecular ionization potential and is moved away from the gold Fermi energy. This leads to a drastic reduction of the low bias current in much better agreement with experiments.Comment: 4 pages, 5 figure

Transition on the entropic elasticity of DNA induced by intercalating molecules

We use optical tweezers to perform stretching experiments on DNA molecules when interacting with the drugs daunomycin and ethidium bromide, which intercalate the DNA molecule. These experiments are performed in the low-force regime from zero up to 2 pN. Our results show that the persistence length of the DNA-drug complexes increases strongly as the drug concentration increases up to some critical value. Above this critical value, the persistence length decreases abruptly and remains practically constant for larger drug concentrations. The contour length of the molecules increases monotonically and saturates as drugs concentration increases. Measured in- tercalants critical concentrations for the persistence length transition coincide with reported values for the helix-coil transition of DNA-drug complexes, obtained from sedimentation experiments.Comment: This experimental article shows and discuss a transition observed in the persistence length of DNA molecules when studied as a function of some intercalating drug concentrations, like daunomycin and ethidium bromide. It has 15 pages and 4 figures. The article presented here is in preprint forma

Using zeros of the canonical partition function map to detect signatures of a Berezinskii-Kosterlitz-Thouless transition

Using the two dimensional $XY-(S(O(3))$ model as a test case, we show that analysis of the Fisher zeros of the canonical partition function can provide signatures of a transition in the Berezinskii-Kosterlitz-Thouless ($BKT$) universality class. Studying the internal border of zeros in the complex temperature plane, we found a scenario in complete agreement with theoretical expectations which allow one to uniquely classify a phase transition as in the $BKT$ class of universality. We obtain $T_{BKT}$ in excellent accordance with previous results. A careful analysis of the behavior of the zeros for both regions $\mathfrak{Re}(T) \leq T_{BKT}$ and $\mathfrak{Re}(T) > T_{BKT}$ in the thermodynamic limit show that $\mathfrak{Im}(T)$ goes to zero in the former case and is finite in the last one

On the dimensional dependence of duality groups for massive p-forms

We study the soldering formalism in the context of abelian p-form theories. We develop further the fusion process of massless antisymmetric tensors of different ranks into a massive p-form and establish its duality properties. To illustrate the formalism we consider two situations. First the soldering mass generation mechanism is compared with the Higgs and Julia-Toulouse mechanisms for mass generation due to condensation of electric and magnetic topological defects. We show that the soldering mechanism interpolates between them for even dimensional spacetimes, in this way confirming the Higgs/Julia-Toulouse duality proposed by Quevedo and Trugenberger \cite{QT} a few years ago. Next, soldering is applied to the study of duality group classification of the massive forms. We show a dichotomy controlled by the parity of the operator defining the symplectic structure of the theory and find their explicit actions.Comment: Reference [8] has been properly place

A computationally efficient method for calculating the maximum conductance of disordered networks: Application to 1-dimensional conductors

Random networks of carbon nanotubes and metallic nanowires have shown to be very useful in the production of transparent, conducting films. The electronic transport on the film depends considerably on the network properties, and on the inter-wire coupling. Here we present a simple, computationally efficient method for the calculation of conductance on random nanostructured networks. The method is implemented on metallic nanowire networks, which are described within a single-orbital tight binding Hamiltonian, and the conductance is calculated with the Kubo formula. We show how the network conductance depends on the average number of connections per wire, and on the number of wires connected to the electrodes. We also show the effect of the inter-/intra-wire hopping ratio on the conductance through the network. Furthermore, we argue that this type of calculation is easily extendable to account for the upper conductivity of realistic films spanned by tunneling networks. When compared to experimental measurements, this quantity provides a clear indication of how much room is available for improving the film conductivity.Comment: 7 pages, 5 figure

Bounds on topological Abelian string-vortex and string-cigar from information-entropic measure

In this work we obtain bounds on the topological Abelian string-vortex and on the string-cigar, by using a new measure of configurational complexity, known as configurational entropy. In this way, the information-theoretical measure of six-dimensional braneworlds scenarios are capable to probe situations where the parameters responsible for the brane thickness are arbitrary. The so-called configurational entropy (CE) selects the best value of the parameter in the model. This is accomplished by minimizing the CE, namely, by selecting the most appropriate parameters in the model that correspond to the most organized system, based upon the Shannon information theory. This information-theoretical measure of complexity provides a complementary perspective to situations where strictly energy-based arguments are inconclusive. We show that the higher the energy the higher the CE, what shows an important correlation between the energy of the a localized field configuration and its associated entropic measure.Comment: 6 pages, 7 figures, final version to appear in Phys. Lett.