Related papers: Robust ab initio calculation of condensed matter: …
There is widespread interest in estimating the fluorescence properties of natural materials in an image. However, the separation between reflected and fluoresced components is difficult, because it is impossible to distinguish reflected and…
We study time-harmonic Maxwell's equations in meta-materials that use either perfect conductors or high-contrast materials. Based on known effective equations for perfectly conducting inclusions, we calculate the transmission and reflection…
Natural images are characterized by the multiscaling properties of their contrast gradient, in addition to their power spectrum. In this work we show that those properties uniquely define an {\em intrinsic wavelet} and present a suitable…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
In this note we provide a full conjugacy and subdifferential calculus for convex convex-composite functions in finite-dimensional space. Our approach, based on infimal convolution and cone-convexity, is straightforward and yields the…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
The development of high-resolution imaging methods such as electron and scanning probe microscopy and atomic probe tomography have provided a wealth of information on structure and functionalities of solids. The availability of this data in…
A new scheme for the computation of dispersive interactions from first principles is presented. This cost-effective approach relies on a Wannier function representation compatible with density function theory descriptions. This is an…
A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the…
We describe a high-speed interferometric method, using multiple angles of incidence and multiple wavelengths, to measure the absolute thickness, tilt, the local angle between the surfaces, and the refractive index of a fluctuating…
We consider the statistical problem of estimating constituent curves from observations of their aggregated curves, referred to as \textit{aggregated functional data}, in models with strictly positive random errors following a Gamma…
We introduce a novel two-step approach for estimating a probability density function (pdf) given its samples, with the second and important step coming from a geometric formulation. The procedure involves obtaining an initial estimate of…
The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
We show that the energy of a perturbed system can be fully recovered from the unperturbed system's electron density. We derive an alchemical integral transform by parametrizing space in terms of transmutations, the chain rule and…
In this paper high resolution wave probe records are examined using wavelet techniques with a view to determining the sources and relative contributions of capillary wave energy along representative wind wave forms. Wavelets enable…
A novel variational method is proposed for calculating the percolation threshold, the real-space structure, and the thermodynamical compressibility of a disordered two-dimensional electron liquid. Its high accuracy is verified against prior…
The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a…
This review paper is intended to give a useful guide for those who want to apply discrete wavelets in their practice. The notion of wavelets and their use in practical computing and various applications are briefly described, but rigorous…
The manufacturing of light-emitting diodes is a complex semiconductor-manufacturing process, interspersed with different measurements. Among the employed measurements, photoluminescence imaging has several advantages, namely being a…