计算物理
Perturbation theory is a kind of estimation method based on theorem of Taylor expansion, and is useful to investigate electromagnetic solutions of small changes. By considering a sharp boundary as a limit of smoothed systems, previous study…
Structure-preserving discretization of the Rosenbluth-Fokker-Planck equation is still an open question especially for unlike-particle collision. In this paper, a mass-energy-conserving isotropic Rosenbluth-Fokker-Planck scheme is…
It is proposed to use analogs of the forecast mean to generate an ensemble of perturbations for use in ensemble optimal interpolation (EnOI) or ensemble variational (EnVar) methods. A new method of constructing analogs using variational…
Efficient algorithms for the calculation of minimum energy paths of magnetic transitions are implemented within the geodesic nudged elastic band (GNEB) approach. While an objective function is not available for GNEB and a traditional line…
Weighted compact nonlinear schemes (WCNS) [Deng and Zhang, JCP 165(2000): 22-44] were developed to improve the performance of the compact high-order nonlinear schemes (CNS) by utilizing the weighting technique originally designed for WENO…
For the analysis of molecular processes, the estimation of time-scales, i.e., transition rates, is very important. Estimating the transition rates between molecular conformations is -- from a mathematical point of view -- an invariant…
Abstract Interatomic potentials constitute the key component of large-scale atomistic simulations of materials. The recently proposed physically-informed neural network (PINN) method combines a high-dimensional regression implemented by an…
The sampling problem lies at the heart of atomistic simulations and over the years many different enhanced sampling methods have been suggested towards its solution. These methods are often grouped into two broad families. On the one hand…
Most meso-scale simulation methods assume Gaussian distributions of velocity-like quantities. These quantities are not true velocities, however, but rather time-averaged velocities or displacements of particles. We show that there is a…
Current multi-component, multiphase pseudo-potential lattice Boltzmann models have thermodynamic inconsistencies that prevent them to correctly predict the thermodynamic phase behavior of partially miscible multi-component mixtures, such as…
The interpolated bounce-back scheme and the immersed boundary method are the two most popular algorithms in treating a no-slip boundary on curved surfaces in the lattice Boltzmann method. While those algorithms are frequently implemented in…
We report intrinsic ferromagnetism in monolayer electrides or electrenes, in which excess electrons act as anions. Our first-principles calculations demonstrate that magnetism in such electron-rich two-dimensional (2D) materials originates…
Generative adversarial networks (GANs) were initially proposed to generate images by learning from a large number of samples. Recently, GANs have been used to emulate complex physical systems such as turbulent flows. However, a critical…
Particle distribution functions evolving under the Lorentz operator can be simulated with the Langevin equation for pitch angle scattering. This approach is frequently used in particle based Monte-Carlo simulations of plasma collisions,…
Clathrate hydrates (CHs) are one of the most promising molecular structures in applications of gas capture and storage, and gas separations. Fundamental knowledge of mechanical characteristics of CHs is of crucial importance for assessing…
The inverse problem of designing component interactions to target emergent structure is fundamental to numerous applications in biotechnology, materials science, and statistical physics. Equally important is the inverse problem of designing…
Translational diffusion coefficients are routinely estimated from molecular dynamics simulations. Linear fits to mean squared displacement (MSD) curves have become the de facto standard, from simple liquids to complex biomacromolecules.…
Topological defects form at cosmological phase transitions by the Kibble mechanism. Cosmic strings and superstrings can lead to particularly interesting astrophysical and cosmological consequences, but this study is is currently limited by…
The HL-LHC and the corresponding detector upgrades for the CMS experiment will present extreme challenges for the full simulation. In particular, increased precision in models of physics processes may be required for accurate reproduction…
We propose an algorithm for general nonlinear eigenvalue problems to compute physically relevant eigenvalues within a chosen contour. Eigenvalue information is explored by contour integration incorporating different weight functions. The…