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We propose a versatile software package in the form of a Python extension, named CDEF (Computing Debye's scattering formula for Extraordinary Formfactors), to approximately calculate scattering profiles of arbitrarily shaped nanoparticles…
In this thesis we investigate high throughput computational methods for processing large quantities of data collected from synchrotrons and their application to spectral analysis of powder diffraction data. We also present the main product…
A robust and general solver for the radial Schr\"odinger, Dirac, and Kohn--Sham equations is presented. The formulation admits general potentials and meshes: uniform, exponential, or other defined by nodal distribution and derivative…
We present a computer code for calculating near- and far-field electromagnetic properties of multilayered spheres. STRATIFY is one-of-a-kind open-source package which allows for the efficient calculation of electromagnetic near-field,…
Consider the scattering of an elastic plane wave by a rigid obstacle, which is immersed in a homogeneous and isotropic elastic medium in two dimensions. Based on a Dirichlet-to-Neumann (DtN) operator, an exact transparent boundary condition…
DBSCAN is a popular density-based clustering algorithm that has many different applications in practice. However, the running time of DBSCAN in high-dimensional space or general metric space ({\em e.g.,} clustering a set of texts by using…
Approximate methods have been considered as a means to the evaluation of discrete transforms. In this work, we propose and analyze a class of integer transforms for the discrete Fourier, Hartley, and cosine transforms (DFT, DHT, and DCT),…
We develop the d-bar approach to inverse scattering at fixed energy in dimensions $d\ge 3$ of [Beals, Coifman 1985] and [Henkin, Novikov 1987]. As a result we propose a stable method for nonlinear approximate finding a potential $v$ from…
We present DART-Ray, a new ray-tracing 3D dust radiative transfer (RT) code designed specifically to calculate radiation field energy density (RFED) distributions within dusty galaxy models with arbitrary geometries. In this paper we…
Snapshot hyperspectral imaging systems acquire spectral data cubes through compressed sensing. Recently, diffractive snapshot spectral imaging (DSSI) methods have attracted significant attention. While various optical designs and…
Introducing electric fields into density functional theory (DFT) calculations is essential for understanding electrochemical processes, interfacial phenomena, and the behavior of materials under applied bias. However, applying user-defined…
Direct optical detection and imaging of single nanoparticles on substrate in wide field underpin vast applications across different research fields. However, the speckles originating from the unavoidable random surface undulations of the…
We describe extensions to the siesta density functional theory (dft) code [30], for the simulation of isolated molecules and their absorption spectra. The extensions allow for: - Use of a multi-grid solver for the Poisson equation on a…
Interatomic potentials which accurately describe long-range electrostatics require atom-centred charges. One such method to determine these atom-centred charges from density functional theory (DFT) calculations is the density-derived atomic…
A novel quadrature Doppler Backscattering (DBS) system has been developed and optimized for the E-band (60-90GHz) frequency range using either O-mode or X-mode polarization in DIII-D plasmas. In general, DBS measures the amplitude of…
In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite-element (FE) basis to enable accurate and large-scale…
In various scientific and engineering domains, where data acquisition is costly--such as in medical imaging, environmental monitoring, or remote sensing--strategic sampling from unobserved regions, guided by prior observations, is essential…
This paper introduces a new approach for the computation of electromagnetic field derivatives, up to any order, with respect to the material and geometric parameters of a given geometry, in a single Finite-Difference Time-Domain (FDTD)…
In this paper, we introduce DCDepth, a novel framework for the long-standing monocular depth estimation task. Moving beyond conventional pixel-wise depth estimation in the spatial domain, our approach estimates the frequency coefficients of…
As the second component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for extended…