计算物理
Microwave remote sensing offers a powerful tool for monitoring the growth of short, dense vegetation like soybean. As the plants mature, changes in their biomass and 3-D structure impact the electromagnetic (EM) backscatter signal. This…
In this paper, we present an advanced high-order compact gas-kinetic scheme (CGKS) for 3D unstructured mixed-element meshes, augmented with a geometric multigrid technique to accelerate steady-state convergence. The scheme evolves…
We present a robust strategy to numerically sample the Coulomb potential in reciprocal space for periodic Born-von Karman cells of general shape. Our approach tackles two common issues of plane-wave based implementations of Coulomb…
Diffusion-based generative models in SE(3)-invariant space have demonstrated promising performance in molecular conformation generation, but typically require solving stochastic differential equations (SDEs) with thousands of update steps.…
The structure of defect clusters formed in a displacement cascade plays a significant role in the micro-structural evolution during irradiation. Molecular dynamics simulations have been widely used to study collision cascades and subsequent…
In this work the systems composed of particles interacting with hard potential are investigated. These systems feature certain modifications to the crystal structure - selected particles are replaced with ones that differ slightly in their…
Green's function characterizes a partial differential equation (PDE) and maps its solution in the entire domain as integrals. Finding the analytical form of Green's function is a non-trivial exercise, especially for a PDE defined on a…
Deep-learning electronic structure calculations show great potential for revolutionizing the landscape of computational materials research. However, current neural-network architectures are not deemed suitable for widespread general-purpose…
Accelerating the oxygen reduction reaction (ORR) is a main subject of electrocatalysis research.A critical step of ORR is the formation of the hydroperoxyl functional group (OOH*) intermediate. In this study, we investigate the influence of…
Wavefront errors are a common artifact in laser light generation and imaging. They can be described as an aberration from the spherical wavefront of an ideal Gaussian beam by combinations of higher-order Hermite- or Laguerre-Gaussian terms.…
We investigate the usage of a recently introduced noise-cancellation algorithm for Brownian simulations to enhance the precision of measuring transport properties such as the mean-square displacement or the velocity-autocorrelation…
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…