35 research outputs found
Comparison of structural transformations and superconductivity in compressed Sulfur and Selenium
Density-functional calculations are presented for high-pressure structural
phases of S and Se. The structural phase diagrams, phonon spectra,
electron-phonon coupling, and superconducting properties of the isovalent
elements are compared. We find that with increasing pressure, Se adopts a
sequence of ever more closely packed structures (beta-Po, bcc, fcc), while S
favors more open structures (beta-Po, simple cubic, bcc). These differences are
shown to be attributable to differences in the S and Se core states. All the
compressed phases of S and Se considered are calculated to have weak to
moderate electron-phonon coupling strengths consistent with superconducting
transition temperatures in the range of 1 to 20 K. Our results compare well
with experimental data on the beta-Po --> bcc transition pressure in Se and on
the superconducting transition temperature in beta-Po S. Further experiments
are suggested to search for the other structural phases predicted at higher
pressures and to test theoretical results on the electron-phonon interaction
and superconducting properties
Thermal Stabilization of the HCP Phase in Titanium
We have used a tight-binding model that is fit to first-principles
electronic-structure calculations for titanium to calculate quasi-harmonic
phonons and the Gibbs free energy of the hexagonal close-packed (hcp) and omega
crystal structures. We show that the true zero-temperature ground-state is the
omega structure, although this has never been observed experimentally at normal
pressure, and that it is the entropy from the thermal population of phonon
states which stabilizes the hcp structure at room temperature. We present the
first completely theoretical prediction of the temperature- and
pressure-dependence of the hcp-omega phase transformation and show that it is
in good agreement with experiment. The quasi-harmonic approximation fails to
adequately treat the bcc phase because the zero-temperature phonons of this
structure are not all stable
Nonlocal similarity image filtering
Abstract. We exploit the recurrence of structures at different locations, orientations and scales in an image to perform denoising. While previous methods based on “nonlocal filtering ” identify corresponding patches only up to translations, we consider more general similarity transformations. Due to the additional computational burden, we break the problem down into two steps: First, we extract similarity invariant descriptors at each pixel location; second, we search for similar patches by matching descriptors. The descriptors used are inspired by scale-invariant feature transform (SIFT), whereas the similarity search is solved via the minimization of a cost function adapted from local denoising methods. Our method compares favorably with existing denoising algorithms as tested on several datasets.
Lattice Dynamics and the High Pressure Equation of State of Au
Elastic constants and zone-boundary phonon frequencies of gold are calculated
by total energy electronic structure methods to twofold compression. A
generalized force constant model is used to interpolate throughout the
Brillouin zone and evaluate moments of the phonon distribution. The moments are
used to calculate the volume dependence of the Gruneisen parameter in the fcc
solid. Using these results with ultrasonic and shock data, we formulate the
complete free energy for solid Au. This free energy is given as a set of closed
form expressions, which are valid to compressions of at least V/V_0 = 0.65 and
temperatures up to melting. Beyond this density, the Hugoniot enters the
solid-liquid mixed phase region. Effects of shock melting on the Hugoniot are
discussed within an approximate model. We compare with proposed standards for
the equation of state to pressures of ~200 GPa. Our result for the room
temperature isotherm is in very good agreement with an earlier standard of
Heinz and Jeanloz.Comment: 13 pages, 8 figures. Accepted by Phys. Rev.
Advances in Antisense Oligonucleotide Development for Target Identification, Validation, and as Novel Therapeutics
Antisense oligonucleotides (As-ODNs) are single stranded, synthetically prepared strands of deoxynucleotide sequences, usually 18–21 nucleotides in length, complementary to the mRNA sequence of the target gene. As-ODNs are able to selectively bind cognate mRNA sequences by sequence-specific hybridization. This results in cleavage or disablement of the mRNA and, thus, inhibits the expression of the target gene. The specificity of the As approach is based on the probability that, in the human genome, any sequence longer than a minimal number of nucleotides (nt), 13 for RNA and 17 for DNA, normally occurs only once. The potential applications of As-ODNs are numerous because mRNA is ubiquitous and is more accessible to manipulation than DNA. With the publication of the human genome sequence, it has become theoretically possible to inhibit mRNA of almost any gene by As-ODNs, in order to get a better understanding of gene function, investigate its role in disease pathology and to study novel therapeutic targets for the diseases caused by dysregulated gene expression. The conceptual simplicity, the availability of gene sequence information from the human genome, the inexpensive availability of synthetic oligonucleotides and the possibility of rational drug design makes As-ODNs powerful tools for target identification, validation and therapeutic intervention. In this review we discuss the latest developments in antisense oligonucleotide design, delivery, pharmacokinetics and potential side effects, as well as its uses in target identification and validation, and finally focus on the current developments of antisense oligonucleotides in therapeutic intervention in various diseases
Low Complexity Regularization of Linear Inverse Problems
Inverse problems and regularization theory is a central theme in contemporary
signal processing, where the goal is to reconstruct an unknown signal from
partial indirect, and possibly noisy, measurements of it. A now standard method
for recovering the unknown signal is to solve a convex optimization problem
that enforces some prior knowledge about its structure. This has proved
efficient in many problems routinely encountered in imaging sciences,
statistics and machine learning. This chapter delivers a review of recent
advances in the field where the regularization prior promotes solutions
conforming to some notion of simplicity/low-complexity. These priors encompass
as popular examples sparsity and group sparsity (to capture the compressibility
of natural signals and images), total variation and analysis sparsity (to
promote piecewise regularity), and low-rank (as natural extension of sparsity
to matrix-valued data). Our aim is to provide a unified treatment of all these
regularizations under a single umbrella, namely the theory of partial
smoothness. This framework is very general and accommodates all low-complexity
regularizers just mentioned, as well as many others. Partial smoothness turns
out to be the canonical way to encode low-dimensional models that can be linear
spaces or more general smooth manifolds. This review is intended to serve as a
one stop shop toward the understanding of the theoretical properties of the
so-regularized solutions. It covers a large spectrum including: (i) recovery
guarantees and stability to noise, both in terms of -stability and
model (manifold) identification; (ii) sensitivity analysis to perturbations of
the parameters involved (in particular the observations), with applications to
unbiased risk estimation ; (iii) convergence properties of the forward-backward
proximal splitting scheme, that is particularly well suited to solve the
corresponding large-scale regularized optimization problem
Entropy driven stabilization of energetically unstable crystal structures explained from first principles theory
Contains fulltext :
72289.pdf (preprint version ) (Open Access)4 p
Dynamical stabilization of the body centered cubic phase in lanthanum and thorium by phonon-phonon interaction
Contains fulltext :
75564.pdf (author's version ) (Open Access)4 p
Entropy driven stabilization of energetically unstable crystal structures explained from first principles theory
The self-consistent ab initio lattice dynamical method
Contains fulltext :
75684.pdf (publisher's version ) (Closed access)7 p