798 research outputs found
Orbital-Free Density Functional Theory: Kinetic Potentials and Ab-Initio Local Pseudopotentials
In the density functional (DF) theory of Kohn and Sham, the kinetic energy of
the ground state of a system of noninteracting electrons in a general external
field is calculated using a set of orbitals. Orbital free methods attempt to
calculate this directly from the electron density by approximating the
universal but unknown kinetic energy density functional. However simple local
approximations are inaccurate and it has proved very difficult to devise
generally accurate nonlocal approximations. We focus instead on the kinetic
potential, the functional derivative of the kinetic energy DF, which appears in
the Euler equation for the electron density. We argue that the kinetic
potential is more local and more amenable to simple physically motivated
approximations in many relevant cases, and describe two pathways by which the
value of the kinetic energy can be efficiently calculated. We propose two
nonlocal orbital free kinetic potentials that reduce to known exact forms for
both slowly varying and rapidly varying perturbations and also reproduce exact
results for the linear response of the density of the homogeneous system to
small perturbations. A simple and systematic approach for generating accurate
and weak ab-initio local pseudopotentials which produce a smooth slowly varying
valence component of the electron density is proposed for use in orbital free
DF calculations of molecules and solids. The use of these local
pseudopotentials further minimizes the possible errors from the kinetic
potentials. Our theory yields results for the total energies and ionization
energies of atoms, and for the shell structure in the atomic radial density
profiles that are in very good agreement with calculations using the full
Kohn-Sham theory.Comment: To be published in Phys. Rev.
Unexpected drop of dynamical heterogeneities in colloidal suspensions approaching the jamming transition
As the glass (in molecular fluids\cite{Donth}) or the jamming (in colloids
and grains\cite{LiuNature1998}) transitions are approached, the dynamics slow
down dramatically with no marked structural changes. Dynamical heterogeneity
(DH) plays a crucial role: structural relaxation occurs through correlated
rearrangements of particle ``blobs'' of size
\cite{WeeksScience2000,DauchotPRL2005,Glotzer,Ediger}. On approaching
these transitions, grows in glass-formers\cite{Glotzer,Ediger},
colloids\cite{WeeksScience2000,BerthierScience2005}, and driven granular
materials\cite{KeysNaturePhys2007} alike, strengthening the analogies between
the glass and the jamming transitions. However, little is known yet on the
behavior of DH very close to dynamical arrest. Here, we measure in colloids the
maximum of a ``dynamical susceptibility'', , whose growth is usually
associated to that of \cite{LacevicPRE}. initially increases with
volume fraction , as in\cite{KeysNaturePhys2007}, but strikingly drops
dramatically very close to jamming. We show that this unexpected behavior
results from the competition between the growth of and the reduced
particle displacements associated with rearrangements in very dense
suspensions, unveiling a richer-than-expected scenario.Comment: 1st version originally submitted to Nature Physics. See the Nature
Physics website fro the final, published versio
Are Bone and Muscle Changes from POWER PE, an 8-month In-school Jumping Intervention, Maintained at Three Years?
Our aim was to determine if the musculoskeletal benefits of a twice-weekly, school-based, jumping regime in healthy adolescent boys and girls were maintained three years later. Subjects of the original POWER PE trial (n = 99) were contacted and asked to undergo retesting three years after cessation of the intervention. All original measures were completed including: sitting height, standing height, weight, calcaneal broadband ultrasound attenuation (BUA), whole body, hip and spine bone mineral content (BMC), lean tissue mass, and fat mass. Physical activity was recorded with the bone-specific physical activity questionnaire (BPAQ) and calcium intake was estimated with a calcium-focussed food questionnaire. Maturity was determined by Tanner staging and estimation of the age of peak height velocity (PHV). Twenty-nine adolescents aged 17.3±0.4 years agreed to participate. Three years after the intervention, there were no differences in subject characteristics between control and intervention groups (p>0.05). Three-year change in weight, lean mass, and fat mass were similar between groups (p>0.05). There were no significant group differences in three-year change in BUA or BMC at any site (p>0.05), although the between-group difference in femoral neck BMC at follow-up exceeded the least significant change. While significant group differences were not observed three years after cessation of the intervention, changes in bone parameters occurred in parallel for intervention and control groups such that the original benefits of the intervention observed within the treatment group were sustained
Current-Induced Step Bending Instability on Vicinal Surfaces
We model an apparent instability seen in recent experiments on current
induced step bunching on Si(111) surfaces using a generalized 2D BCF model,
where adatoms have a diffusion bias parallel to the step edges and there is an
attachment barrier at the step edge. We find a new linear instability with
novel step patterns. Monte Carlo simulations on a solid-on-solid model are used
to study the instability beyond the linear regime.Comment: 4 pages, 4 figure
CMB Anisotropy of the Poincare Dodecahedron
We analyse the anisotropy of the cosmic microwave background (CMB) for the
Poincare dodecahedron which is an example for a multi-connected spherical
universe. We compare the temperature correlation function and the angular power
spectrum for the Poincare dodecahedral universe with the first-year WMAP data
and find that this multi-connected universe can explain the surprisingly low
CMB anisotropy on large scales found by WMAP provided that the total energy
density parameter Omega_tot is in the range 1.016...1.020. The ensemble average
over the primordial perturbations is assumed to be the scale-invariant
Harrison-Zel'dovich spectrum. The circles-in-the-sky signature is studied and
it is found that the signal of the six pairs of matched circles could be missed
by current analyses of CMB sky maps
Verified and potential pathogens of predatory mites (Acari: Phytoseiidae)
Several species of phytoseiid mites (Acari: Phytoseiidae), including species of the genera Amblyseius, Galendromus, Metaseiulus, Neoseiulus, Phytoseiulus and Typhlodromus, are currently reared for biological control of various crop pests and/or as model organisms for the study of predator¿prey interactions. Pathogen-free phytoseiid mites are important to obtain high efficacy in biological pest control and to get reliable data in mite research, as pathogens may affect the performance of their host or alter their reproduction and behaviour. Potential and verified pathogens have been reported for phytoseiid mites during the past 25 years. The present review provides an overview, including potential pathogens with unknown host effects (17 reports), endosymbiotic Wolbachia (seven reports), other bacteria (including Cardinium and Spiroplasma) (four reports), cases of unidentified diseases (three reports) and cases of verified pathogens (six reports). From the latter group four reports refer to Microsporidia, one to a fungus and one to a bacterium. Only five entities have been studied in detail, including Wolbachia infecting seven predatory mite species, other endosymbiotic bacteria infecting Metaseiulus (Galendromus, Typhlodromus) occidentalis (Nesbitt), the bacterium Acaricomes phytoseiuli infecting Phytoseiulus persimilis Athias-Henriot, the microsporidium Microsporidium phytoseiuli infecting P. persimilis and the microsporidium Oligosproridium occidentalis infecting M. occidentalis. In four cases (Wolbachia, A. phytoseiuli, M. phytoseiuli and O. occidentalis) an infection may be connected with fitness costs of the host. Moreover, infection is not always readily visible as no obvious gross symptoms are present. Monitoring of these entities on a routine and continuous basis should therefore get more attention, especially in commercial mass-production. Special attention should be paid to field-collected mites before introduction into the laboratory or mass rearing, and to mites that are exchanged among rearing facilities. However, at present general pathogen monitoring is not yet practical as effects of many entities are unknown. More research effort is needed concerning verified and potential pathogens of commercially reared arthropods and those used as model organisms in research
A quantitative theory of current-induced step bunching on Si(111)
We use a one-dimensional step model to study quantitatively the growth of
step bunches on Si(111) surfaces induced by a direct heating current.
Parameters in the model are fixed from experimental measurements near 900 deg C
under the assumption that there is local mass transport through surface
diffusion and that step motion is limited by the attachment rate of adatoms to
step edges. The direct heating current is treated as an external driving force
acting on each adatom. Numerical calculations show both qualitative and
quantitative agreement with experiment. A force in the step down direction will
destabilize the uniform step train towards step bunching. The average size of
the step bunches grows with electromigration time as t^beta, with beta = 0.5,
in agreement with experiment and with an analytical treatment of the steady
states. The model is extended to include the effect of direct hopping of
adatoms between different terraces. Monte-Carlo simulations of a solid-on-solid
model, using physically motivated assumptions about the dynamics of surface
diffusion and attachment at step edges, are carried out to study two
dimensional features that are left out of the present step model and to test
its validity. These simulations give much better agreement with experiment than
previous work. We find a new step bending instability when the driving force is
along the step edge direction. This instability causes the formation of step
bunches and antisteps that is similar to that observed in experiment.Comment: 11 pages, 7 figure
Earthworm (Eisenia andrei) Avoidance of Soils Treated with Cypermethrin
The pyrethroid insecticide cypermethrin is used for agricultural and public health campaigns. Its residues may contaminate soils and the beneficial soil organisms, like the earthworms, that may ingest the contaminated soil particles. Due to its ecological relevance, earthworms Eisenia andrei/fetida have been used in different ecotoxicological tests. The avoidance of soils treated with cypermethrin by compost worms Eisenia andrei was studied here as a bioindicator of the influence of treatment dosage and the pesticide formulation in three different agricultural soils indicated by the Brazilian environmental authorities for ecotoxicological tests. This earthworms’ behavior was studied here as a first attempt to propose the test for regulation purposes. The two-compartment test systems, where the earthworms were placed for a two-day exposure period, contained samples of untreated soil alone or together with soil treated with technical grade or wettable powder formulation of cypermethrin. After 48 h, there was no mortality, but the avoidance was clear because all earthworms were found in the untreated section of each type of soil (p < 0.05). No differences were found by the Fisher’s exact test (p ≤ 1.000) for each soil and treatment, demonstrating that the different soil characteristics, the cypermethrin concentrations and formulation, as well as the smaller amounts of soil and earthworms did not influence the avoidance behavior of the earthworms to cypermethrin. The number and range of treatments used in this study do not allow a detailed recommendation of the conditions applied here, but to the best of our knowledge, this is the first reported attempt to identify the avoidance of pesticide treated tropical soils by earthworms
The liquid-vapor interface of an ionic fluid
We investigate the liquid-vapor interface of the restricted primitive model
(RPM) for an ionic fluid using a density-functional approximation based on
correlation functions of the homogeneous fluid as obtained from the
mean-spherical approximation (MSA). In the limit of a homogeneous fluid our
approach yields the well-known MSA (energy) equation of state. The ionic
interfacial density profiles, which for the RPM are identical for both species,
have a shape similar to those of simple atomic fluids in that the decay towards
the bulk values is more rapid on the vapor side than on the liquid side. This
is the opposite asymmetry of the decay to that found in earlier calculations
for the RPM based on a square-gradient theory. The width of the interface is,
for a wide range of temperatures, approximately four times the second moment
correlation length of the liquid phase. We discuss the magnitude and
temperature dependence of the surface tension, and argue that for temperatures
near the triple point the ratio of the dimensionless surface tension and
critical temperature is much smaller for the RPM than for simple atomic fluids.Comment: 6 postscript figures, submitted to Phys. Rev.
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