计算物理
This Letter introduces an approach for precisely designing surface friction properties using a conditional generative machine learning model, specifically a diffusion denoising probabilistic model (DDPM). We created a dataset of synthetic…
Periodic driving may cause topologically protected, chiral transport along edges of a 2D lattice that, without driving, would be topologically trivial. We study what happens if one adds a different on-site potential along the diagonal of…
The iterative Quasi-Monte Carlo (iQMC) method is a recently proposed method for multigroup neutron transport simulations. iQMC can be viewed as a hybrid between deterministic iterative techniques, Monte Carlo simulation, and Quasi-Monte…
The concept of chemical bonding is a crucial aspect of chemistry that aids in understanding the complexity and reactivity of molecules and materials. However, the interpretation of chemical bonds can be hindered by the choice of the…
K-means clustering, as a classic unsupervised machine learning algorithm, is the key step to select the interpolation sampling points in interpolative separable density fitting (ISDF) decomposition. Real-valued K-means clustering for…
This study investigates the interfacial characteristics relevant to photovoltaic (PV) devices of the Group--V elemental 2D layers with Si. The surface passivation and carrier selectivity of the interface between $\alpha$ and $\beta$…
Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how…
We study a fermionic two-band model with the interband transition resonantly coupled to a cavity. This model was recently proposed to explain cavity-enhanced charge transport, but a thorough characterization of the closed system, in…
The tritium breeding ratio (TBR) is an essential quantity for the design of modern and next-generation D-T fueled nuclear fusion reactors. Representing the ratio between tritium fuel generated in breeding blankets and fuel consumed during…
This study proposes an extension of the high-order compact gas-kinetic scheme (CGKS) to compressible flow simulation in an arbitrary Lagrangian-Eulerian (ALE) formulation in unstructured mesh. The ALE method is achieved by subdividing…
Ewald sphere curvature correction, which extends beyond the projection approximation, stretches the shallow depth of field in cryo-EM reconstructions of thick particles. Here we show that even for previously assumed thin particles,…
A wide range of implicit time integration methods, including multi-step, implicit Runge-Kutta, and Galerkin finite-time element schemes, is evaluated in the context of chaotic dynamical systems. The schemes are applied to solve the Lorenz…
FNO and DeepONet are by far the most popular neural operator learning algorithms. FNO seems to enjoy an edge in popularity due to its ease of use, especially with high dimensional data. However, a lesser-acknowledged feature of DeepONet is…
We explore dynamic structural superlubricity for the case of a relatively large contact area, where the friction force is proportional to the area (exceeding $\sim 100\,nm^2$) experimentally, numerically, and theoretically. We use a setup…
A different approach will be presented that aims to scrutinize the phase-space trajectories of a general class of Hamiltonian systems with regard to their regular or irregular behavior. The approach is based on the `energy-second-moment…
In this paper, through careful calibration, we demonstrate the possibility of using a single set of models and parameters to model the ON current and Sub-threshold Slope (SS) of an nMOSFET at 300K and 5K using Technology Computer-Aided…
The multi-frequency radiation transport equation (RTE) system models the photon transport and the energy exchange process between the background material and different frequency photons. In this paper, the unified gas-kinetic wave-particle…
Modelling the acoustic scattering response due to penetrable objects of arbitrary shapes, such as those of many marine organisms, can be computationally intensive, often requiring high-performance computing equipment when considering a…
This paper proposes a new Helmholtz decomposition based windowed Green function (HD-WGF) method for solving the time-harmonic elastic scattering problems on a half-space with Dirichlet boundary conditions in both 2D and 3D. The Helmholtz…
The revolution in materials in the past century was built on a knowledge of the atomic arrangements and the structure-property relationship. The sine qua non for obtaining quantitative structural information is single crystal…