Related papers: Localized Orbital Scaling Correction for Systemati…

The friends-of-friends algorithm (hereafter, FOF) is a percolation algorithm which is routinely used to identify dark matter halos from N-body simulations. We use results from percolation theory to show that the boundary of FOF halos does…

Density functional theory (DFT) provides convenient electronic structure methods for the study of molecular systems and materials. Regular Kohn-Sham DFT calculations rely on unitary transformations to determine the ground-state electronic…

Large-scale structure (LSS) surveys will increasingly provide stringent constraints on our cosmological models. Recently, the density-marked correlation function (MCF) has been introduced, offering an easily computable density-correlation…

We present for the first time an efficient iterative method to directly solve the four-component Dirac-Kohn-Sham (DKS) density functional theory. Due to the existence of the negative energy continuum in the DKS operator, the existing…

A central question in numerical homogenization of partial differential equations with multiscale coefficients is the accurate computation of effective quantities, such as the homogenized coefficients. Computing homogenized coefficients…

We propose a densification algorithm to improve the Line Of Variations (LOV) method for impact monitoring, which can fail when the information is too little, as it may happen in difficult cases. The LOV method uses a 1-dimensional sampling…

Diffusion-Limited Aggregation (DLA), the canonical model for non-equilibrium fractal growth, emerges from the simple rule of irreversible attachment by random walkers. Despite four decades of study, a unified computational framework…

We study the problem of localizing multiple sources of forced oscillations (FOs) and estimating their characteristics, such as frequency, phase, and amplitude, using noisy PMU measurements. For each source location, we model the input…

Taking into account that a proper description of disordered systems should focus on distribution functions, the authors develop a powerful numerical scheme for the determination of the probability distribution of the local density of states…

Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…

Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…

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…

Locally repairable codes (LRCs) were originally introduced to enable efficient recovery from erasures in distributed storage systems by accessing only a small number of other symbols. While their structural properties-such as bounds and…

This paper is devoted to numerical approximations for the wave equation with a multiscale character. Our approach is formulated in the framework of the Localized Orthogonal Decomposition (LOD) interpreted as a numerical homogenization with…

We present a method capable of calculating elastic scanning tunneling microscopy (STM) currents from localized atomic orbital density functional theory (DFT). To overcome the poor accuracy of the localized orbital description of the wave…

The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decomposing the results of Kohn-Sham density functional theory in a…

To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…

Cosmological parameter estimation from forthcoming experiments promise to reach much greater precision than current constraints. As statistical errors shrink, the required control over systematic errors increases. Therefore, models or…

We present a theoretical framework which describes multiply-charged atomic ions, their stability within super-intense laser fields,also lay corrections to the systems due to relativistic effects. Dimensional scaling calculations with…

An efficient O($N$) divide-conquer (DC) method based on localized natural orbitals (LNOs) is presented for large-scale density functional theories (DFT) calculations of gapped and metallic systems. The LNOs are non-iteratively calculated by…