计算物理
As global groundwater levels continue to decline rapidly, there is a growing need for advanced techniques to monitor and manage aquifers effectively. This study focuses on validating a numerical model using seismic data from a small-scale…
While large language models (LLMs) have transformed AI agents into proficient executors of computational materials science, performing a hundred simulations does not make a researcher. What distinguishes research from routine execution is…
This paper presents a general neural network framework for solving quantum few-body systems, extending prior methods to handle diverse particle masses, interaction types, and system configurations. Our architecture, which combines an…
This study proposes an acceleration technique for the computational challenges in extending the variational deterministic-particle-based scheme (VDS) [Bao et al., Journal of Computational Physics 522 (2025) 113589] to 3D complex fluid…
The efficient simulation of complex quantum systems remains a central challenge due to the exponential growth of Hilbert space with system size. Tensor network methods have long been established as powerful approximation schemes, and their…
We propose a self-consistent simulation model for particle beams in accelerators, which includes the impact of electromagnetic wakefields caused by the geometry of the accelerator chamber. The method is based on a scattered-field…
Viscosity is a fundamental property of liquid lubricants, yet it is challenging to determine accurately, especially at high pressures. Although equilibrium molecular dynamics (EMD) simulations are a promising alternative to…
The design of nonlinear dynamical systems whose gradient flows minimize the Ising Hamiltonian has emerged as a compelling paradigm for realizing Ising machines, forming the foundation of architectures including coherent Ising machines,…
We introduce CuPyMag, an open-source, Python-based framework for large-scale micromagnetic simulations with magnetostriction. CuPyMag solves micromagnetics with finite elements in a GPU-resident workflow in which key operations, such as…
Propagating uncertainties introduced by chemical reaction rate parameters to high-fidelity numerical simulations of complex combustion devices is necessary to ascertain impact on computational predictions. However, the high cost of detailed…
We present a direct Poisson solver for massively parallel simulations on three-dimensional Cartesian grids with non-uniform spacing. The method uses a tensor-based formulation in which the operator is diagonalized numerically along two…
The spectral features of water clusters provide important information on their structure and dynamics and can assist in deciphering the nature of the local environment of aqueous solutions in a variety of different conditions. Accurately…
This article proposes a multi-phase-field model using the Puck failure theory to predict the failure in fiber-reinforced composites (FRCs) laminates. Specifically, this work proposes a two-dimensional multi-field model in conjunction with a…
Flat histogram methods, such as Wang--Landau sampling, provide a means for high-throughput calculation of phase diagrams of atomistic/lattice model systems. Many parallelisation schemes with varying degrees of complexity have been proposed…
Topology optimization (TO) has been widely adopted in engineering design; however, it is prone to being trapped in local optima, particularly in strongly nonlinear problems. Sensitivity-free data-driven topology design (DDTD) offers a…
In the early-stage design of advanced electronic packages, designers face a critical trade-off between simulation fidelity and computational turnaround time. Conventional early-stage methodologies typically achieve speed by relying on…
Ising machines exploit the natural dynamics of physical systems to minimize the Ising Hamiltonian and thereby address computationally hard combinatorial optimization problems. This paradigm has motivated a range of physical implementations.…
We present a one-way shooting algorithm for transition path sampling that accepts every proposed trajectory, yet samples the correct transition path ensemble for systems with overdamped stochastic dynamics. The method is based on two key…
We present two models with explicit long-range electrostatics in the form of Coulomb interactions. Both models include point charges depending on their local atomic environments, and the second model also conserves a total charge of an…
Methane is the simplest hydrocarbon, yet it exhibits an extraordinarily complicated series of crystal phases. Notably, the non-plastic phases have large unit cells with nearly, but not quite cubic symmetry. Furthermore, although non-polar…