Related papers: Robust ab initio calculation of condensed matter: …
In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…
This paper considers the problem of estimating probability density functions on the rotation group $SO(3)$. Two distinct approaches are proposed, one based on characteristic functions and the other on wavelets using the heat kernel.…
We develop a formalism to describe the scattering of dark matter (DM) particles by electrons bound in crystals for a general form of the underlying DM-electron interaction. Such a description is relevant for direct-detection experiments of…
The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-GGA…
We present absorption coefficient {\alpha}({\omega}), transverse dielectric function {\epsilon}({\omega}), optical conductivity {\sigma}({\omega}), and reflectance R({\omega}) calculated for an emeraldine salt conducting polymer in its…
Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these…
The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of materials science thanks to data mining and machine learning…
We present a convolutional approach to reflection symmetry detection in 2D. Our model, built on the products of complex-valued wavelet convolutions, simplifies previous edge-based pairwise methods. Being parameter-centered, as opposed to…
The structural electronic and optical properties of intermetallic compound MgRh were investigated by using the ab-initio technique from CASTEP code. In this study we have carried out the pseudo-potential plane-wave (PP-PW) method based on…
The regularity of refinable functions has been investigated deeply in the past 25 years using Fourier analysis, wavelet analysis, restricted and joint spectral radii techniques. However the shift-invariance of the underlying regular setting…
Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions.…
We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal…
The estimation of a density profile from experimental data points is a challenging problem, usually tackled by plotting a histogram. Prior assumptions on the nature of the density, from its smoothness to the specification of its form, allow…
We show that continuous transform with the complex Morlet wavelet is easily performed if we replace the integration of the fast-oscillation function by the solution of the diffusion differential equations. The most important advantage of…
In this paper, we present the proof of superlensing an arbitrary object using complementary media and we study reflecting complementary media for electromagnetic waves. The analysis is based on the reflecting technique and new results on…
This paper deals with the problem of the multivariate copula density estimation. Using wavelet methods we provide two shrinkage procedures based on thresholding rules for which the knowledge of the regularity of the copula density to be…
We propose a new compressive imaging method for reconstructing 2D or 3D objects from their scattered wave-field measurements. Our method relies on a novel, nonlinear measurement model that can account for the multiple scattering phenomenon,…
An analytical expression for the self coherence function of a microcavity and partially coherent source is derived from first principles in terms of the component self coherence functions. Excellent agreement between the model and…
The electronic exchange-correlation (XC) kernel constitutes a fundamental input for the estimation of a gamut of material properties such as the dielectric characteristics, the thermal and electrical conductivity, or the response to an…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…