19,345 research outputs found
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 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 ()
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
class of universality. We obtain in excellent accordance with
previous results. A careful analysis of the behavior of the zeros for both
regions and in the
thermodynamic limit show that 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.
- …