Related papers: Robust ab initio calculation of condensed matter: …
The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic structure being particularly promising. In…
Many-body functionals of the Green's function can provide fundamental advances in electronic-structure calculations, due to their ability to accurately predict both spectral and thermodynamic properties, such as angle-resolved photoemission…
Historically, spectroscopic techniques have been essential for studying the optical properties of thin solid films. However, existing formulae for both normal transmission and reflection spectroscopy often rely on simplified theoretical…
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…
One key issue in several astrophysical problems is the evaluation of the density probability function underlying an observational discrete data set. We here review two non-parametric density estimators which recently appeared in the…
In continuous-time wavelet analysis, most wavelet present some kind of symmetry. Based on the Fourier and Hartley transform kernels, a new wavelet multiresolution analysis is proposed. This approach is based on a pair of orthogonal wavelet…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
This paper addresses a difficult inverse problem that involves the reconstruction of a three-dimensional model of tetrahedral amorphous semiconductors via inversion of diffraction data. By posing the material-structure determination as a…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…
We propose a novel efficient and robust Wavelet-based Edge Multiscale Finite Element Method (WEMsFEM) motivated by \cite{MR3980476,GL18} to solve the singularly perturbed convection-diffusion equations. The main idea is to first establish a…
We present a code-independent compact representation of one-electron wavefunctions and other volumetric data (electron density, electrostatic potential, etc.) produced by electronic-structure calculations. The compactness of the…
Novel optical elements containing semitransparent wavelike films embedded into the bulk of transparent material, which form a reflection image without transmitted light distortion, are studied. The dynamic theory of light diffraction by a…
A delta-function method was proposed to quantitatively evaluate the electromagnetic impedance matching degree. Measured electromagnetic parameters of {\alpha}-Fe/Fe3B/Y2O3 nanocomposites are applied to calculate the matching degree by the…
We show that rate-adaptive multivariate density estimation can be performed using Bayesian methods based on Dirichlet mixtures of normal kernels with a prior distribution on the kernel's covariance matrix parameter. We derive sufficient…
Numerous vector angular spectrum methods have been presented to model the vectorial nature of diffractive electromagnetic field, facilitating optical field engineering in polarization-related and high numerical aperture systems. However,…
The first part of this article centers on the fact that key features of the dynamical response of weakly-correlated materials (the alkalis, Al), have been found experimentally to differ qualitatively from simple-model behavior. In the…
In this work, we developed an automatic convergence procedure for k-points and plane wave cut-off in density functional (DFT) calculations and applied it to more than 30000 materials. The computational framework for automatic convergence…
In the following work, we described the problems of porosity analysis of cement materials using backscattered electron images. We noticed that despite its great utility, the overflow porosity segmentation method allows for the introduction…
In this work, we study wavelet projection estimators for density estimation, focusing on their construction from $\mathcal{S}$-regular, compactly supported wavelet bases. A key aspect of such estimators is the choice of the resolution…