Related papers: First-principles density-functional calculations u…
Many tools and techniques measure local structure in materials in contexts ranging from biology to geology. We provide a survey of those tools and metrics that are especially useful for analyzing particulate soft matter. The metrics we…
We propose wideband bandpass filters based on multipole resonances of spoof localized surface plasmons (SLSPs). The resonance characteristics and geometric tunability of SLSPs are investigated under microstrip excitations. Strong coupling…
We construct spherical wavelets based on approximate identities that are directional, i.e. not rotation-invariant, and have an adaptive angular selectivity. The problem of how to find a proper representation of distinct kinds of details of…
The recently developed localized orbital scaling correction (LOSC) method shows the ability to systematically and size-consistently reduce the delocalization error existing in conventional density functional approximations (DFAs). Applying…
Since the seminal work of Marzari and Vanderbilt, maximally localized Wannier functions have become widely used as a real-space representation of the electronic structure of periodic materials. In this paper we introduce selectively…
This paper introduces a contribution made to one of the newest methods for simulating indirect lighting in dynamic scenes , the cascaded light propagation volumes . Our contribution consists on using Spherical Radial Basis Functions instead…
Many searches for continuous gravitational waves face significant computational challenges due to the need to explore large parameter spaces characterized by unknown parameters. Parameter-space metrics are used to predict the relative loss…
Obtaining general relations between macroscopic properties of random assemblies, such as density, and the microscopic properties of their constituent particles, such as shape, is a foundational challenge in the study of amorphous materials.…
We propose a convex variational approach to compute localized density matrices for both zero temperature and finite temperature cases, by adding an entry-wise $\ell_1$ regularization to the free energy of the quantum system. Based on the…
We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of…
A set of bi-orthogonal potential-density basis functions is introduced to model the density and its associated gravitational field of three dimensional stellar systems. Radial components of our basis functions are weighted integral forms of…
The perfectly matched layers (PMLs), as a boundary termination over an unbounded spatial domain, are widely used in numerical simulations of wave propagation problems. Given a set of discretization parameters, a procedure to select the PML…
Kernel density estimators with circular data have been studied extensively for decades, as they allow flexible estimations even when the shape of the underlying density is complex. Many recent studies have examined bias correction methods;…
We address the question of designing isotropic analysis functions on the sphere which are perfectly limited in the spectral domain and optimally localized in the spatial domain. This work is motivated by the need of localized analysis tools…
In this paper we use a unidirectional decomposition capable of furnishing localized wave pulses, with luminal and superluminal peak velocities, in exact form and totally free of backward components, which have been a chronic problem for…
First-principles density functional theory (DFT) with plane wave (PW) basis set is the most widely used method in quantum mechanical material simulations due to its advantages in accuracy and universality. However, a perceived drawback of…
Machine learning frameworks based on correlations of interatomic positions begin with a discretized description of the density of other atoms in the neighbourhood of each atom in the system. Symmetry considerations support the use of…
We study the vibrational spectra of one-dimensional statically compressed granular crystals (arrays of elastic particles in contact) containing defects. We focus on the prototypical settings of one or two spherical defects (particles of…
We present a computational approach which is tailored for reducing the complexity of the description of extended systems at the density functional theory level. We define a recipe for generating a set of localized basis functions which are…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…