Related papers: First-principles density-functional calculations u…
In this article, we develop and investigate a new classifier based on features extracted using spatial depth. Our construction is based on fitting a generalized additive model to the posterior probabilities of the different competing…
Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…
Particle filtering is a popular method for inferring latent states in stochastic dynamical systems, whose theoretical properties have been well studied in machine learning and statistics communities. In many control problems, e.g.,…
The task of computing wavefunctions that are accurate, yet simple enough mathematical objects to use for reasoning has long been a challenge in quantum chemistry. The difficulty in drawing physical conclusions from a wavefunction is often…
In this paper, we compare two optimization algorithms using full Hessian and approximation Hessian to obtain numerical spherical designs through their variational characterization. Based on the obtained spherical design point sets, we…
In recent years, metasurfaces composed of lumped circuit components, including nonlinear Schottky diodes, have been reported to be capable of sensing particular electromagnetic waves even at the same frequency depending on their waveforms,…
Superoscillatory wave forms, i.e., waves that locally oscillate faster than their highest Fourier component, possess unusual properties that make them of great interest from quantum mechanics to signal processing. However, the more…
We develop efficient and high-order accurate finite difference methods for elliptic partial differential equations in complex geometry in the Difference Potentials framework. The main novelty of the developed schemes is the use of local…
We present different computational approaches for the rapid extraction of the signal parameters of discretely sampled damped sinusoidal signals. We compare time- and frequency-domain-based computational approaches in terms of their accuracy…
We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…
A method for measuring the spectrum of a density field by a discrete wavelet space-scale decomposition (SSD) has been studied. We show how the power spectrum can effectively be described by the father function coefficients (FFC) of the…
Formulating a dust filled spherically symmetric metric utilizing the 3+1 formalism for general relativity, we show that the metric coefficients are completely determined by the matter distribution throughout the spacetime. Furthermore, the…
The basis-set correction method based on density-functional theory consists in correcting the energy calculated by a wave-function method with a given basis set by a density functional. This basis-set correction density functional…
When described through a plane-wave basis set, the inclusion of exact nonlocal exchange in hybrid functionals gives rise to a singularity, which slows down the convergence with the density of sampled $k$ points in reciprocal space. In this…
We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…
The application of wavelet transforms to Synthetic Aperture Radar (SAR) imagery has improved despeckling performance. To deduce the problem of filtering the multiplicative noise to the case of an additive noise, the wavelet decomposition is…
Gausslets are one of the few basis constructions for electronic structure that combine locality, orthonormality, variable resolution, and an accurate diagonal approximation for the electron-electron interaction, but the original…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
The introduction of structural defects in otherwise periodic media is well known to grant exceptional space control and localization of waves in various physical fields, including elasticity. Despite the variety of designs proposed so far,…
We develop a self-consistent first-principle method based on the density functional theory. Physical quantities, such as the density of states, Fermi energy and electron density are obtained using a time-dependent random state method…