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The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture, and is central to modern electronic structure theory. It also underpins the computation…
The discrete dipole approximation (DDA) is a popular numerical method for calculating the scattering properties of atmospheric ice crystals. The standard DDA formulation involves the uniform discretization of the underlying volume integral…
We develop a provably energy stable discontinuous Galerkin spectral element method (DGSEM) approximation of the perfectly matched layer (PML) for the three and two space dimensional (3D and 2D) linear acoustic wave equations, in first order…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
Simulating the dynamics of charged particles in quasi-two-dimensional (quasi-2D) nanoconfined systems presents a significant computational challenge due to the long-range nature of electrostatic interactions and the geometric anisotropy. To…
The optical extinction spectra arising from localized surface plasmon resonance in doped semiconductor nanocrystals (NCs) have intensities and lineshapes determined by free charge carrier concentrations and the various mechanisms for…
Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals (ALMOs) decomposes the interaction energy between molecules into physically interpretable components like geometry distortion, frozen interactions,…
Spatial confinement of matter in functional nanostructures has propelled these systems to the forefront of nanoscience, both as a playground for exotic physics and quantum phenomena and in multiple applications including plasmonics,…
Electrical double layer (EDL) is formed when an electrode is in contact with an electrolyte solution, and is widely used in biophysics, electrochemistry, polymer solution and energy storage. Poisson-Boltzmann (PB) coupled equations provides…
Phase-shaped electron energy-loss spectroscopy (PSEELS) measures the scattering probability of structured free electron beams by a target. Over the last decade, it was shown that this scheme can be employed to emulate polarized optical…
An exchange-correlation energy functional beyond the local density approximation, based on the exchange-correlation kernel of the homogeneous electron gas and originally introduced by Kohn and Sham, is considered for electronic structure…
Various ways to analyze the dynamical response of clusters and molecules to electromagnetic perturbations exist. Particularly rich information can be obtained from measuring the properties of electrons emitted in the course of the…
The discrete element method (DEM) can provide detailed descriptions of sea ice dynamics that explicitly model floes and discontinuities in the ice, which can be challenging to represent accurately with current models. However, floe-scale…
Electron microscopy (EM) has been instrumental in our understanding of biological systems ranging from subcellular structures to complex organisms. Although EM reveals cellular morphology with nanoscale resolution, it does not provide…
We present a microscopic model for Na clusters embedded in raregas matrices. The valence electrons of the Na cluster are described by time-dependent density-functional theory at the level of the local-density approximation (LDA). Particular…
A numerical tool for analysing spatially anisotropic electron populations in electron cyclotron resonance (ECR) plasmas has been developed, using a trial-and-error electron energy distribution function (EEDF) fitting method. The method has…
Fine structure analysis of core electron excitation spectra is a cornerstone characterization technique across the physical sciences. Spectra are most commonly measured with synchrotron radiation and X-ray spot sizes on the {\mu}m to mm…
A novel hybrid method based on Mie theory and the Discrete Dipole Approximation (DDA) was developed to study the microscopic parameters governing the optical response of tunable photonic crystals (PC). The method is based on a two-step…
3D kinetic-scale turbulence is studied numerically in the regime where electrons are strongly magnetized (the ratio of plasma species pressure to magnetic pressure is $\beta_e=0.1$ for electrons and $\beta_i=1$ for ions). Such a regime is…
We propose a finite element method for the numerical simulation of electroconvection of thin liquid crystals. The liquid is located in between two concentric circular electrodes which are either assumed to be of infinite height or slim.…