752 research outputs found
On the challenge to improve the density response with unusual gradient approximations
Certain excitations, especially ones of long-range charge transfer character,
are poorly described by time-dependent density functional theory (TDDFT) when
typical (semi-)local functionals are used. A proper description of these
excitations would require an exchange-correlation response differing
substantially from the usual (semi-)local one. It has recently been shown that
functionals of the generalized gradient approximation (GGA) type can yield
unusual potentials, mimicking features of the exact exchange derivative
discontinuity and showing divergences on orbital nodal surfaces. We here
investigate whether these unusual potential properties translate into
beneficial response properties. Using the Sternheimer formalism we closely
investigate the response obtained with the 2013 exchange approximation by
Armiento and K\"ummel (AK13) and the 1988 exchange approximation by Becke
(B88), both of which show divergences on orbital nodal planes. Numerical
calculations for Na2 as well as analytical and numerical calculations for the
hydrogen atom show that the response of AK13 behaves qualitatively different
from usual semi local functionals. However, the AK13 functional leads to
fundamental instabilities in the asymptotic region that prevent its practical
application in TDDFT. Our findings may help the development of future improved
functionals, and corroborate that the frequency-dependent Sternheimer formalism
is excellently suited for running and analyzing TDDFT calculations
The Hubble Legacy Archive ACS Grism Data
A public release of slitless spectra, obtained with ACS/WFC and the G800L
grism, is presented. Spectra were automatically extracted in a uniform way from
153 archival fields (or "associations") distributed across the two Galactic
caps, covering all observations to 2008. The ACS G800L grism provides a
wavelength range of 0.55-1.00 \mu40 \ \AA / pixel\sim 80\ \AA32,149i_{\rm
AB}0.2-4.6$.Comment: Accepted for publication in Astronomy and Astrophysics; 29 pages, 16
Figures, 4 Tables in text and 3Tables in Appendi
Formation, compression and surface melting of colloidal clusters by active particles
We demonstrate with experiments and numerical simulations that the structure and dynamics of a suspension of passive particles is strongly altered by adding a very small (<1%) number of active particles. With increasing passive particle density, we observe first the formation of dynamic clusters comprised of passive particles being surrounded by active particles, then the merging and compression of these clusters, and eventually the local melting of crystalline regions by enclosed active particles. © The Royal Society of Chemistry 2015
Equilibrium and time-dependent Josephson current in one-dimensional superconducting junctions
We investigate the transport properties of a one-dimensional
superconductor-normal metal-superconductor (S-N-S) system described within the
tight-binding approximation. We compute the equilibrium dc Josephson current
and the time-dependent oscillating current generated after the switch-on of a
constant bias. In the first case an exact embedding procedure to calculate the
Nambu-Gorkov Keldysh Green's function is employed and used to derive the
continuum and bound states contributions to the dc current. A general formalism
to obtain the Andreev bound states (ABS) of a normal chain connected to
superconducting leads is also presented. We identify a regime in which all
Josephson current is carried by the ABS and obtain an analytic formula for the
current-phase relation in the limit of long chains. In the latter case the
condition for perfect Andreev reflections is expressed in terms of the
microscopic parameters of the model, showing a limitation of the so called
wide-band-limit (WBL) approximation. When a finite bias is applied to the S-N-S
junction we compute the exact time-evolution of the system by solving
numerically the time-dependent Bogoliubov-deGennes equations. We provide a
microscopic description of the electron dynamics not only inside the normal
region but also in the superconductors, thus gaining more information with
respect to WBL-based approaches. Our scheme allows us to study the ac regime as
well as the transient dynamics whose characteristic time-scale is dictated by
the velocity of multiple Andreev reflections
The Hubble Legacy Archive NICMOS Grism Data
The Hubble Legacy Archive (HLA) aims to create calibrated science data from
the Hubble Space Telescope archive and make them accessible via user-friendly
and Virtual Observatory (VO) compatible interfaces. It is a collaboration
between the Space Telescope Science Institute (STScI), the Canadian Astronomy
Data Centre (CADC) and the Space Telescope - European Coordinating Facility
(ST-ECF). Data produced by the Hubble Space Telescope (HST) instruments with
slitless spectroscopy modes are among the most difficult to extract and
exploit. As part of the HLA project, the ST-ECF aims to provide calibrated
spectra for objects observed with these HST slitless modes. In this paper, we
present the HLA NICMOS G141 grism spectra. We describe in detail the
calibration, data reduction and spectrum extraction methods used to produce the
extracted spectra. The quality of the extracted spectra and associated direct
images is demonstrated through comparison with near-IR imaging catalogues and
existing near-IR spectroscopy. The output data products and their associated
metadata are publicly available through a web form at http://hla.stecf.org and
via VO interfaces. In total, 2470 spectra of 1923 unique targets are included
in the current release.Comment: 18 pages, 21 figures, accepted for publication in Astronomy &
Astrophysic
Time-dependent quantum transport with superconducting leads: a discrete basis Kohn-Sham formulation and propagation scheme
In this work we put forward an exact one-particle framework to study
nano-scale Josephson junctions out of equilibrium and propose a propagation
scheme to calculate the time-dependent current in response to an external
applied bias. Using a discrete basis set and Peierls phases for the
electromagnetic field we prove that the current and pairing densities in a
superconducting system of interacting electrons can be reproduced in a
non-interacting Kohn-Sham (KS) system under the influence of different Peierls
phases {\em and} of a pairing field. An extended Keldysh formalism for the
non-equilibrium Nambu-Green's function (NEGF) is then introduced to calculate
the short- and long-time response of the KS system. The equivalence between the
NEGF approach and a combination of the static and time-dependent
Bogoliubov-deGennes (BdG) equations is shown. For systems consisting of a
finite region coupled to superconducting semi-infinite leads we
numerically solve the static BdG equations with a generalized wave-guide
approach and their time-dependent version with an embedded Crank-Nicholson
scheme. To demonstrate the feasibility of the propagation scheme we study two
paradigmatic models, the single-level quantum dot and a tight-binding chain,
under dc, ac and pulse biases. We provide a time-dependent picture of single
and multiple Andreev reflections, show that Andreev bound states can be
exploited to generate a zero-bias ac current of tunable frequency, and find a
long-living resonant effect induced by microwave irradiation of appropriate
frequency.Comment: 20 pages, 9 figures, published versio
Broadening of the Derivative Discontinuity in Density Functional Theory
We clarify an important aspect of density functional theories, the broadening
of the derivative discontinuity (DD) in a quantum system, with fluctuating
particle number. Our focus is on a correlated model system, the single level
quantum dot in the regime of the Coulomb blockade. We find that the
DD-broadening is controlled by the small parameter , where
is the level broadening due to contacting and is a measure of the charging
energy. Our analysis suggests, that Kondoesque fluctuations have a tendency to
increase the DD-broadening, in our model by a factor of two.Comment: 4 pages, 2 figure
Ground state correlations and mean-field in O
We use the coupled cluster expansion ( method) to generate the
complete ground state correlations due to the NN interaction. Part of this
procedure is the calculation of the two-body G matrix inside the nucleus in
which it is being used. This formalism is being applied to in a
configuration space of 50 . The resulting ground state wave
function is used to calculate the binding energy and one- and two-body
densities for the ground state of .Comment: 9 pages, 9 figures, LaTe
Phase Transitions in the Spin-Half J_1--J_2 Model
The coupled cluster method (CCM) is a well-known method of quantum many-body
theory, and here we present an application of the CCM to the spin-half J_1--J_2
quantum spin model with nearest- and next-nearest-neighbour interactions on the
linear chain and the square lattice. We present new results for ground-state
expectation values of such quantities as the energy and the sublattice
magnetisation. The presence of critical points in the solution of the CCM
equations, which are associated with phase transitions in the real system, is
investigated. Completely distinct from the investigation of the critical
points, we also make a link between the expansion coefficients of the
ground-state wave function in terms of an Ising basis and the CCM ket-state
correlation coefficients. We are thus able to present evidence of the
breakdown, at a given value of J_2/J_1, of the Marshall-Peierls sign rule which
is known to be satisfied at the pure Heisenberg point (J_2 = 0) on any
bipartite lattice. For the square lattice, our best estimates of the points at
which the sign rule breaks down and at which the phase transition from the
antiferromagnetic phase to the frustrated phase occurs are, respectively, given
(to two decimal places) by J_2/J_1 = 0.26 and J_2/J_1 = 0.61.Comment: 28 pages, Latex, 2 postscript figure
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