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