计算物理
It would be a natural expectation that only major peaks, not all of them, would make an important contribution to the characterization of the XRD pattern. We developed a scheme that can identify which peaks are relavant to what extent by…
We review Maxwell's equations and constitutive relations for 3D bianisotropic media in a generalized form: we consider all four variables and allow for nonzero polarization or magnetization, and also nonzero nonzero magnetic charge or…
In the study of condensed matter physics, spectral information plays an important role for understand the mechanism of materials. However, it is difficult to obtain the spectrum directly through experiments or simulation. For example, the…
Graphene quantum dots (GQDs) are nanoscale structures of graphene with quantum properties and edge effects that give photoluminescence properties. The effect of quantum confinement and differences in the nature of GQD structure makes its…
A positivity-preserving fractional algorithm is presented for solving the four-equation homogeneous relaxation model (HRM) with an arbitrary number of ideal gases and a liquid governed by the stiffened gas equation of state. The fractional…
This paper presents a convolutional neural network (CNN)-based deep learning model, inspired from UNet with series of encoder and decoder units with skip connections, for the simulation of microwave-plasma interaction. The microwave…
One of the main questions regarding complex systems at large scales concerns the effective interactions and driving forces that emerge from the detailed microscopic properties. Coarse-grained models aim to describe complex systems in terms…
Over the last two decades, scientific literature has been blooming with various means of simulating epithelial cell colonies. Each of these simulations can be separated by their respective efficiency (expressed in terms of consumed…
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…