18,817 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
False Vacuum Transitions - Analytical Solutions and Decay Rate Values
In this work we show a class of oscillating configurations for the evolution
of the domain walls in Euclidean space. The solutions are obtained
analytically. Phase transitions are achieved from the associated fluctuation
determinant, by the decay rates of the false vacuum.Comment: 6 pages, improved to match the final version to appear in EP
Gluon energy loss in the gauge-string duality
We estimate the stopping length of an energetic gluon in a thermal plasma of
strongly coupled N=4 super-Yang-Mills theory by representing the gluon as a
doubled string rising up out of the horizon.Comment: 33 pages, 8 figures. v2: minor improvement
DNA-psoralen: single-molecule experiments and first principles calculations
The authors measure the persistence and contour lengths of DNA-psoralen
complexes, as a function of psoralen concentration, for intercalated and
crosslinked complexes. In both cases, the persistence length monotonically
increases until a certain critical concentration is reached, above which it
abruptly decreases and remains approximately constant. The contour length of
the complexes exhibits no such discontinuous behavior. By fitting the relative
increase of the contour length to the neighbor exclusion model, we obtain the
exclusion number and the intrinsic intercalating constant of the psoralen-DNA
interaction. Ab initio calculations are employed in order to provide an
atomistic picture of these experimental findings.Comment: 9 pages, 4 figures in re-print format 3 pages, 4 figures in the
published versio
Black string corrections in variable tension braneworld scenarios
Braneworld models with variable tension are investigated, and the corrections
on the black string horizon along the extra dimension are provided. Such
corrections are encrypted in additional terms involving the covariant
derivatives of the variable tension on the brane, providing profound
consequences concerning the black string horizon variation along the extra
dimension, near the brane. The black string horizon behavior is shown to be
drastically modified by the terms corrected by the brane variable tension. In
particular, a model motivated by the phenomenological interesting case
regarding Eotvos branes is investigated. It forthwith provides further physical
features regarding variable tension braneworld scenarios, heretofore concealed
in all previous analysis in the literature. All precedent analysis considered
uniquely the expansion of the metric up to the second order along the extra
dimension, what is able to evince solely the brane variable tension absolute
value. Notwithstanding, the expansion terms aftermath, further accomplished in
this paper from the third order on, elicits the successive covariant
derivatives of the brane variable tension, and their respective coupling with
the extrinsic curvature, the Weyl tensor, and the Riemann and Ricci tensors, as
well as the scalar curvature. Such additional terms are shown to provide sudden
modifications in the black string horizon in a variable tension braneworld
scenarioComment: 12 pages, 5 figures, accepted in PR
General CMB and Primordial Bispectrum Estimation I: Mode Expansion, Map-Making and Measures of f_NL
We present a detailed implementation of two bispectrum estimation methods
which can be applied to general non-separable primordial and CMB bispectra. The
method exploits bispectrum mode decompositions on the domain of allowed
wavenumber or multipole values. Concrete mode examples constructed from
symmetrised tetrahedral polynomials are given, demonstrating rapid convergence
for known bispectra. We use these modes to generate simulated CMB maps of high
resolution (l > 2000) given an arbitrary primordial power spectrum and
bispectrum or an arbitrary late-time CMB angular power spectrum and bispectrum.
By extracting coefficients for the same separable basis functions from an
observational map, we are able to present an efficient and general f_NL
estimator for a given theoretical model. The estimator has two versions
comparing theoretical and observed coefficients at either primordial or late
times, thus encompassing a wider range of models, including secondary
anisotropies, lensing and cosmic strings. We provide examples and validation of
both f_NL estimation methods by direct comparison with simulations in a
WMAP-realistic context. In addition, we show how the full bispectrum can be
extracted from observational maps using these mode expansions, irrespective of
the theoretical model under study. We also propose a universal definition of
the bispectrum parameter F_NL for more consistent comparison between
theoretical models. We obtain WMAP5 estimates of f_NL for the equilateral model
from both our primordial and late-time estimators which are consistent with
each other, as well as with results already published in the literature. These
general bispectrum estimation methods should prove useful for the analysis of
nonGaussianity in the Planck satellite data, as well as in other contexts.Comment: 41 pages, 17 figure
Ab initio study of electron transport in dry poly(G)-poly(C) A-DNA strands
The bias-dependent transport properties of short poly(G)-poly(C) A-DNA
strands attached to Au electrodes are investigated with first principles
electronic transport methods. By using the non- equilibrium Green's function
approach combined with self-interaction corrected density functional theory, we
calculate the fully self-consistent coherent I-V curve of various double-strand
polymeric DNA fragments. We show that electronic wave-function localization,
induced either by the native electrical dipole and/or by the electrostatic
disorder originating from the first few water solvation layers, drastically
suppresses the magnitude of the elastic conductance of A-DNA oligonucleotides.
We then argue that electron transport through DNA is the result of
sequence-specific short-range tunneling across a few bases combined with
general diffusive/inelastic processes.Comment: 15 pages, 13 figures, 1 tabl
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