21,782 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
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
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
A BGG-type resolution for tensor modules over general linear superalgebra
We construct a Bernstein-Gelfand-Gelfand type resolution in terms of direct
sums of Kac modules for the finite-dimensional irreducible tensor
representations of the general linear superalgebra. As a consequence it follows
that the unique maximal submodule of a corresponding reducible Kac module is
generated by its proper singular vector.Comment: 11pages, LaTeX forma
Macroscopic Distinguishability Between Quantum States Defining Different Phases of Matter: Fidelity and the Uhlmann Geometric Phase
We study the fidelity approach to quantum phase transitions (QPTs) and apply
it to general thermal phase transitions (PTs). We analyze two particular cases:
the Stoner-Hubbard itinerant electron model of magnetism and the BCS theory of
superconductivity. In both cases we show that the sudden drop of the mixed
state fidelity marks the line of the phase transition. We conduct a detailed
analysis of the general case of systems given by mutually commuting
Hamiltonians, where the non-analyticity of the fidelity is directly related to
the non-analyticity of the relevant response functions (susceptibility and heat
capacity), for the case of symmetry-breaking transitions. Further, on the case
of BCS theory of superconductivity, given by mutually non-commuting
Hamiltonians, we analyze the structure of the system's eigenvectors in the
vicinity of the line of the phase transition showing that their sudden change
is quantified by the emergence of a generically non-trivial Uhlmann mixed state
geometric phase.Comment: 18 pages, 8 figures. Version to be publishe
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.
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