53 research outputs found
Broken Symmetry in Density-Functional Theory: Analysis and Cure
We present a detailed analysis of the broken-symmetry mean-field solutions
using a four-electron rectangular quantum dot as a model system. Comparisons of
the density-functional theory predictions with the exact ones show that the
symmetry breaking results from the single-configuration wave function used in
the mean-field approach. As a general cure we present a scheme that
systematically incorporates several configurations into the density-functional
theory and restores the symmetry. This cure is easily applicable to any
density-functional approach.Comment: 4 pages, 4 figures, submitted to PR
Rectangular quantum dots in high magnetic fields
We use density-functional methods to study the effects of an external
magnetic field on two-dimensional quantum dots with a rectangular hard-wall
confining potential. The increasing magnetic field leads to spin polarization
and formation of a highly inhomogeneous maximum-density droplet at the
predicted magnetic field strength. At higher fields, we find an oscillating
behavior in the electron density and in the magnetization of the dot. We
identify a rich variety of phenomena behind the periodicity and analyze the
complicated many-electron dynamics, which is shown to be highly dependent on
the shape of the quantum dot.Comment: 6 pages, 6 figures, submitted to Phys. Rev.
Various spin-polarization states beyond the maximum-density droplet: a quantum Monte Carlo study
Using variational quantum Monte Carlo method, the effect of Landau-level
mixing on the lowest-energy--state diagram of small quantum dots is studied in
the magnetic field range where the density of magnetic flux quanta just exceeds
the density of electrons. An accurate analytical many-body wave function is
constructed for various angular momentum and spin states in the lowest Landau
level, and Landau-level mixing is then introduced using a Jastrow factor. The
effect of higher Landau levels is shown to be significant; the transition lines
are shifted considerably towards higher values of magnetic field and certain
lowest-energy states vanish altogether.Comment: 4 pages, 2 figures. Submitted to Phys. Rev.
Electronic structure of rectangular quantum dots
We study the ground state properties of rectangular quantum dots by using the
spin-density-functional theory and quantum Monte Carlo methods. The dot
geometry is determined by an infinite hard-wall potential to enable comparison
to manufactured, rectangular-shaped quantum dots. We show that the electronic
structure is very sensitive to the deformation, and at realistic sizes the
non-interacting picture determines the general behavior. However, close to the
degenerate points where Hund's rule applies, we find spin-density-wave-like
solutions bracketing the partially polarized states. In the
quasi-one-dimensional limit we find permanent charge-density waves, and at a
sufficiently large deformation or low density, there are strongly localized
stable states with a broken spin-symmetry.Comment: 8 pages, 9 figures, submitted to PR
Thermal treatment for radioactive waste minimisation
Safe management of radioactive waste is challenging to waste producers and waste management organisations. Deployment of thermal treatment technologies can provide significant improvements: volume reduction, waste passivation, organics destruction, safety demonstration facilitation, etc. The EC-funded THERAMIN project enables an EU-wide strategic review and assessment of the value of thermal treatment technologies applicable to Low and Intermediate Level waste streams (ion exchange media, soft operational waste, sludges, organic waste, and liquids). THERAMIN compiles an EU-wide database of wastes, which could be treated by thermal technologies and documents available thermal technologies. Applicability and benefits of technologies to the identified waste streams will be evaluated through full-scale demonstration tests by project partners. Safety case implications will also be assessed through the study of the disposability of thermally treated waste products. This paper will communicate the strategic aims of the ongoing project and highlight some key findings and results achieved to date
Non-Equilibrium Electron Transport in Two-Dimensional Nano-Structures Modeled by Green's Functions and the Finite-Element Method
We use the effective-mass approximation and the density-functional theory
with the local-density approximation for modeling two-dimensional
nano-structures connected phase-coherently to two infinite leads. Using the
non-equilibrium Green's function method the electron density and the current
are calculated under a bias voltage. The problem of solving for the Green's
functions numerically is formulated using the finite-element method (FEM). The
Green's functions have non-reflecting open boundary conditions to take care of
the infinite size of the system. We show how these boundary conditions are
formulated in the FEM. The scheme is tested by calculating transmission
probabilities for simple model potentials. The potential of the scheme is
demonstrated by determining non-linear current-voltage behaviors of resonant
tunneling structures.Comment: 13 pages,15 figure
Spreading Dynamics of Polymer Nanodroplets
The spreading of polymer droplets is studied using molecular dynamics
simulations. To study the dynamics of both the precursor foot and the bulk
droplet, large drops of ~200,000 monomers are simulated using a bead-spring
model for polymers of chain length 10, 20, and 40 monomers per chain. We
compare spreading on flat and atomistic surfaces, chain length effects, and
different applications of the Langevin and dissipative particle dynamics
thermostats. We find diffusive behavior for the precursor foot and good
agreement with the molecular kinetic model of droplet spreading using both flat
and atomistic surfaces. Despite the large system size and long simulation time
relative to previous simulations, we find no evidence of hydrodynamic behavior
in the spreading droplet.Comment: Physical Review E 11 pages 10 figure
Propagation phase-contrast micro-computed tomography allows laboratory-based three-dimensional imaging of articular cartilage down to the cellular level
High-resolution non-invasive three-dimensional (3D) imaging of chondrocytes in articular cartilage remains elusive. The aim of this study was to explore whether laboratory micro-computed tomography (micro-CT) permits imaging cells within articular cartilage
Octupole correlations in the structure of O2 bands in the N=88 nuclei150Sm Gd
Knowledge of the exact microscopic structure of the 01
+ ground state and first excited 02
+ state in 150Sm is
required to understand the branching of double ÎČ decay to these states from 150Nd. The detailed spectroscopy of
150Sm and 152Gd has been studied using (α,xn) reactions and the γ -ray arrays AFRODITE and JUROGAM II.
Consistently strong E1 transitions are observed between the excited KÏ = 02
+ bands and the lowest negative
parity bands in both nuclei. These results are discussed in terms of the possible permanent octupole deformation
in the first excited KÏ = 02
+ band and also in terms of the âtidal waveâ model of Frauendorf.Web of Scienc
New insights into the genetic etiology of Alzheimer's disease and related dementias
Characterization of the genetic landscape of Alzheimer's disease (AD) and related dementias (ADD) provides a unique opportunity for a better understanding of the associated pathophysiological processes. We performed a two-stage genome-wide association study totaling 111,326 clinically diagnosed/'proxy' AD cases and 677,663 controls. We found 75 risk loci, of which 42 were new at the time of analysis. Pathway enrichment analyses confirmed the involvement of amyloid/tau pathways and highlighted microglia implication. Gene prioritization in the new loci identified 31 genes that were suggestive of new genetically associated processes, including the tumor necrosis factor alpha pathway through the linear ubiquitin chain assembly complex. We also built a new genetic risk score associated with the risk of future AD/dementia or progression from mild cognitive impairment to AD/dementia. The improvement in prediction led to a 1.6- to 1.9-fold increase in AD risk from the lowest to the highest decile, in addition to effects of age and the APOE Δ4 allele
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