计算物理
We present Python Quasi-classical atom-molecule scattering (PyQCAMS), a new Python package for atom-molecule scattering within the quasi-classical trajectory approach. The input consists of mass, collision energy, impact parameter, and…
The method of moments is widely used for the reduction of kinetic equations into fluid models. It consists in extracting the moments of the kinetic equation with respect to a velocity variable, but the resulting system is a priori…
Predictive simulations are essential for applications ranging from weather forecasting to material design. The veracity of these simulations hinges on their capacity to capture the effective system dynamics. Massively parallel simulations…
High-fidelity flow simulations are indispensable when analyzing systems exhibiting multiphase flow phenomena. The accuracy of multiphase flow simulations is strongly contingent upon the finest mesh resolution used to represent the…
Numerical weather prediction is pushing the envelope of grid resolution at local and global scales alike. Aiming to model topography with higher precision, a handful of articles introduced unstructured vertical grids and tested them for dry…
Differentiable programming has facilitated numerous methodological advances in scientific computing. Physics engines supporting automatic differentiation have simpler code, accelerating the development process and reducing the maintenance…
We shed light on a pitfall and an opportunity in physics-informed neural networks (PINNs). We prove that a multilayer perceptron (MLP) only with ReLU (Rectified Linear Unit) or ReLU-like Lipschitz activation functions will always lead to a…
A state-of-the-art method that combines a quantum computational algorithm and machine learning, so-called quantum machine learning, can be a powerful approach for solving quantum many-body problems. However, the research scope in the field…
State-of-the-art electron microscopes such as scanning electron microscopes (SEM), scanning transmission electron microscopes (STEM) and transmission electron microscopes (TEM) have become increasingly sophisticated. However, the quality of…
Bottom-up production of semiconductor nanomaterials is often accompanied by inhomogeneity resulting in a spread in electronic properties which may be influenced by the nanoparticle geometry, crystal quality, stoichiometry or doping. Using…
Overcoming the time scale limitations of atomistics can be achieved by switching from the state-space representation of Molecular Dynamics (MD) to a statistical-mechanics-based representation in phase space, where approximations such as…
Finite-difference time-domain (FDTD) is an effective algorithm for resolving Maxwell equations directly in time domain. Although FDTD has obtained sufficient development, there still exists some improvement space for it, such as…
In this work, we investigate the device-to-device variations in remanent polarization of Hafnium-Zirconium-Oxide based Metal-Ferroelectric-Insulator-Metal (MFIM) stacks. We consider the effects of polycrystallinity in conjunction with…
Neural operators have emerged as a powerful tool for solving partial differential equations in the context of scientific machine learning. Here, we implement and train a modified Fourier neural operator as a surrogate solver for…
Exponential integrators are explicit methods for solving ordinary differential equations that treat linear behaviour exactly. The stiff-order conditions for exponential integrators derived in a Banach space framework by Hochbruck and…
We present a computational study of sliding between gold clusters and a highly oriented pyrolytic graphite substrate, a material system that exhibits ultra-low friction due to structural lubricity. By means of molecular dynamics, it is…
We propose an analytical approximation for the modified Bessel function of the second kind $K_\nu$. The approximation is derived from an exponential ansatz imposing global constrains. It yields local and global errors of less than one…
Solving complex fluid-structure interaction (FSI) problems, which are described by nonlinear partial differential equations, is crucial in various scientific and engineering applications. Traditional computational fluid dynamics based…
Increasing the number of closely-packed air bubbles immersed in water changes the frequency of the Minnaert resonance. The collective interactions between bubbles in a small ensemble are primarily in the same phase, causing them to radiate…
The computer simulation of many molecular processes is complicated by long time scales caused by rare transitions between long-lived states. Here, we propose a new approach to simulate such rare events, which combines transition path…