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 $\xi$\cite{WeeksScience2000,DauchotPRL2005,Glotzer,Ediger}. On approaching these transitions, $\xi$ 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'', $\chi^*$, whose growth is usually associated to that of $\xi$\cite{LacevicPRE}. $\chi^*$ initially increases with volume fraction $\phi$, 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 $\xi$ 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

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

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.

The Pioneer Anomaly

Radio-metric Doppler tracking data received from the Pioneer 10 and 11 spacecraft from heliocentric distances of 20-70 AU has consistently indicated the presence of a small, anomalous, blue-shifted frequency drift uniformly changing with a rate of ~6 x 10^{-9} Hz/s. Ultimately, the drift was interpreted as a constant sunward deceleration of each particular spacecraft at the level of a_P = (8.74 +/- 1.33) x 10^{-10} m/s^2. This apparent violation of the Newton's gravitational inverse-square law has become known as the Pioneer anomaly; the nature of this anomaly remains unexplained. In this review, we summarize the current knowledge of the physical properties of the anomaly and the conditions that led to its detection and characterization. We review various mechanisms proposed to explain the anomaly and discuss the current state of efforts to determine its nature. A comprehensive new investigation of the anomalous behavior of the two Pioneers has begun recently. The new efforts rely on the much-extended set of radio-metric Doppler data for both spacecraft in conjunction with the newly available complete record of their telemetry files and a large archive of original project documentation. As the new study is yet to report its findings, this review provides the necessary background for the new results to appear in the near future. In particular, we provide a significant amount of information on the design, operations and behavior of the two Pioneers during their entire missions, including descriptions of various data formats and techniques used for their navigation and radio-science data analysis. As most of this information was recovered relatively recently, it was not used in the previous studies of the Pioneer anomaly, but it is critical for the new investigation.Comment: 165 pages, 40 figures, 16 tables; accepted for publication in Living Reviews in Relativit

Can Systemic Interventions Designed to Reduce Reoffending by Youth also Reduce their Victimization?

Previous research indicates considerable overlap between populations of boys who are victimized and boys who victimize others. This study was concerned with whether a systems-focused treatment program designed to address individual and systemic risk factors associated with the perpetration of sexual and violent crimes might also be successful in reducing boys’ victimization by others. Boys adjudicated for sexual offences who received ‘treatment as usual’ (TAU; n = 335) were compared with similarly adjudicated boys who completed the treatment program (n = 200) on their histories of contact with police either as offenders or victims. Despite their higher rates of pre-intervention victimization, the treatment group were victimized less frequently post-intervention than the TAU group. Continued offending was the strongest predictor of victimization post-intervention. These findings suggest that offending and victimization share common risk factors that may be addressed simultaneously within offence-focused treatment