Computational Physics
In the study of nonlinear inverse scattering problems (ISPs), the traditional method for estimating the number of degrees of freedom (NDoF) of the scattered field does not consider the effect of the scatterer contrast. In this work, we…
All electromagnetic systems, in particular resonators or antennas, have resonances with finite lifetimes. The associated eigenstates, also called quasinormal modes, are essentially non-Hermitian and determine the optical responses of the…
Global warming has been discussed for decades and is one of most popular topics in different areas of research. The sea level rise in recent decades, which was mainly caused by global warming, has drawn great attentions and interests from…
We present an a priori derivation of the force scheme for lattice Boltzmann method based on kinetic theoretical formulation. We show that the discrete lattice effect, previously eliminated a posteriori in BGK collision model, is due to…
In this paper we propose a methodology for the efficient implementation of Machine Learning (ML)-based methods in particle-in-cell (PIC) codes, with a focus on Monte-Carlo or statistical extensions to the PIC algorithm. The presented…
The renormalization-decimation algorithm (RDA) of L\'opez Sancho et al. is used in quantum transport theory to calculate bulk and surface Green's functions. We derive an improved version of the RDA for the case of very long quasi…
It is imperative to accelerate the training of neural network force field such as Deep Potential, which usually requires thousands of images based on first-principles calculation and a couple of days to generate an accurate potential energy…
To enable the accelerated discovery of materials with desirable properties, it is critical to develop accurate and efficient search algorithms. Quantum annealers and similar quantum-inspired optimizers have the potential to provide…
The possibility to control friction through surface micro texturing could offer invaluable advantages in many fields, from wear and pollution reduction in the transportation industry to improved adhesion and grip. Unfortunately, the texture…
In molecular simulation and fluid mechanics, the coupling of a particle domain with a continuum representation of its embedding environment is an ongoing challenge. In this work, we show a novel approach where the latest version of the…
We combine replica exchange (parallel tempering) with normalizing flows, a class of deep generative models. These two sampling strategies complement each other, resulting in an efficient strategy for sampling molecular systems characterized…
The study of phenomena such as protein folding and conformational changes in molecules is a central theme in chemical physics. Molecular dynamics (MD) simulation is the primary tool for the study of transition processes in biomolecules, but…
We demonstrate the use of Google's cloud-based Tensor Processing Units (TPUs) to accelerate and scale up conventional (cubic-scaling) density functional theory (DFT) calculations. Utilizing 512 TPU cores, we accomplish the largest such DFT…
An Electrodynamics solver for moving sources is introduced. The main challenges and formulation are highlighted. The solver enables the simulation of fields for sources undergoing arbitrary motion. Two examples of uniformly moving current…
Mesoscopic numerical simulation has become an important tool in thermal management and energy harvesting at the micro/nano scale, where the Fourier's law failed. However, it is not easy to efficiently solve the phonon Boltzmann transport…
Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD)…
A new method for solving the wave equation is presented, called the learned Born series (LBS), which is derived from a convergent Born Series but its components are found through training. The LBS is shown to be significantly more accurate…
In this article we develop an algorithm for the efficient simulation of electrolytes in the presence of physical boundaries. In previous work the Discrete Ion Stochastic Continuum Overdamped Solvent (DISCOS) algorithm was derived for triply…
In this paper, we present a high-order unified gas-kinetic scheme (UGKS) using the weighted essentially non-oscillatory with adaptive-order (WENO-AO) method for spatial reconstruction and the two-stage fourth-order scheme for time…
The rigorous description of correlated quantum many-body systems constitutes one of the most challenging tasks in contemporary physics and related disciplines. In this context, a particularly useful tool is the concept of effective pair…