Computational Physics
We study a regularized interacting particle method for computing aggregation patterns and near singular solutions of a Keller-Segal (KS) chemotaxis system in two and three space dimensions, then further develop DeepParticle (DP) method to…
In a recent paper, Klaseboer et al. (IEEE Trans. Antennas Propag., vol. 65, no. 2, pp. 972-977, Feb. 2017) developed a surface integral formulation of electromagnetics that does not require working with integral equations that have singular…
Over the past decades, the volume-of-fluid (VOF) method has been the method of choice for simulating atomization processes, owing to its unique ability to discretely conserve mass. Current state-of-the-art VOF methods, however, rely on the…
In this article, we investigate through numerical simulation the reduction of self-heating effects (SHEs) in GaN HEMT via the integration of hexagonal boron nitride (h-BN) as a passivation layer and as a release layer to transfer GaN HEMT…
Within the context of FSSH dynamics, one often wishes to remove the angular component of the derivative coupling between states $\left|J\right>$ and $\left|K\right>$. In a set of previous papers, Truhlar {\em et al.} posited one approach…
To address the challenge of performance portability, and facilitate the implementation of electronic structure solvers, we developed the Basic Matrix Library (BML) and Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure…
Cancer is a disease driven by random DNA mutations and the interaction of many complex phenomena. To improve the understanding and ultimately find more effective treatments, researchers leverage computer simulations mimicking the tumor…
Simulations of objects with classical dynamics are in fact a particular version of discrete dynamics since almost all the classical dynamics simulations in natural science are performed with the use of the simple ''Leapfrog" or ''Verlet"…
Over the years, Hedin's $GW$ self-energy has been proven to be a rather accurate and simple approximation to evaluate electronic quasiparticle energies in solids and in molecules. Attempts to improve over the simple $GW$ approximation, the…
We introduce a non-reflecting boundary condition for the simulation of thermal flows with the lattice Boltzmann Method (LBM). We base the derivation on the locally one-dimensional inviscid analysis, and define target macroscopic values at…
Knowledge of the fundamental limitations on a magnetic trap for neutral particles is of paramount interest to designers as it allows for the rapid assessment of the feasibility of specific trap requirements or the quality of a given design.…
Solid-state electronics have revolutionized modern society due to their exceptional computational capabilities. However, the power consumption of chips rises dramatically with increasing integration levels as post-treatment of individual…
Despite the increased brilliance of the new generation synchrotron sources, there is still a challenge with high-resolution scanning of very thick and absorbing samples, such as the whole mouse brain stained with heavy elements, and,…
With the rapidly expanded field of two-dimensional(2D) magnetic materials, the frustrated magnetic skyrmions are attracting growing interest recently. Here, based on hexagonal close-packed (HCP) lattice of $J_1$-$J_2$ Heisenberg spins…
Collsionless astrophysical and space plasmas cover regions that typically display a separation of scales that exceeds any code's capabilities. To help address this problem, the muphyII code utilizes a hierarchy of models with different…
The ultrafast dynamics of ions in solids following intense femtosecond laser excitation is governed by two fundamentally distinct yet interplaying effects. On one hand, the significant generation of hot electron-hole pairs by the light…
This study introduces the FSSH-2 scheme, a redefined and numerically stable adiabatic Fewest Switches Surface Hopping (FSSH) method for mixed quantum-classical dynamics. It reformulates the standard FSSH hopping probability without…
We present a hybrid Eulerian-Lagrangian method for the direct simulation of three-dimensional, heterogeneous structures made of soft fibers and immersed in incompressible viscous fluids. Fiber-based organization of matter is pervasive in…
The C$_4$F$_7$N/CO$_2$/O$_2$ gas mixture is the most promising eco-friendly gas insulation medium available. However, there are few studies on the mechanism of the influence of the buffer gas O2 ratio and its role in the decomposition…
We investigate the impact of quantum vibronic coupling on the electronic properties of solid-state spin defects using stochastic methods and first principles molecular dynamics with a quantum thermostat. Focusing on the negatively charged…