计算物理
We present an exact phase-space analytical treatment of the power-law damped contact oscillator governed by $m\ddot{\delta} + \alpha\sqrt{mk_H}\,\delta^{(p-1)/2}\dot{\delta} + k_H\delta^p = 0$, valid for all force-law exponents $p \geq 1$…
This work reformulates Chiba's affine-order prescription as a polynomial-moment problem for a transformed positive measure, and develops an alternative finite-precision construction route based on this reformulation. The proposed…
Large-scale atomistic simulations can produce extreme volumes of information in the form of long trajectories. Reliably and automatically extracting key information from such datasets remains a formidable challenge, especially as it…
We present new analytic continuation results for the dynamic structure factor $S(\mathbf{q},\omega)$ of the uniform electron liquid based on quasi-exact \emph{ab initio} path integral Monte Carlo (PIMC) data for the imaginary-time…
Coupled partial differential equations underpin a wide range of multiphysics systems, yet existing neural PDE solvers still struggle to resolve localized high-risk regions and often fail to preserve structural admissibility across coupled…
Evaluating LLM agents for scientific tasks has focused on token costs while ignoring tool-use costs like simulation time and experimental resources. As a result, metrics like pass@k become impractical under realistic budget constraints. To…
Sampling equilibrium distributions is fundamental to statistical mechanics. While flow matching has emerged as scalable state-of-the-art paradigm for generative modeling, its potential for equilibrium sampling in condensed-phase systems…
Tungsten (W) is widely valued for its exceptional thermal stability, mechanical strength, and corrosion resistance, making it an ideal candidate for high-performance military and aerospace applications. However, its high melting point and…
In this work, within the framework of path integral Monte Carlo, we construct a pseudo-fermion propagator by replacing the original fermionic determinant with its absolute value. This modified propagator defines an auxiliary system free…
The group $\mathrm{SU}(3)$ has applications in several branches of physics. Many of these applications depend on availability of $\mathrm{SU}(3)$ coupling and recoupling coefficients. We have developed a modern Fortran library for…
Path integral Monte Carlo (PIMC) and path integral molecular dynamics (PIMD) provide the golden standard for the ab initio simulations of identical particles. In this work, we achieved significant GPU acceleration based on PIMD, which is…
This paper investigates propagation of SH-waves in a layered composite structure consisting of a pre-stressed functionally graded magnetoelastic orthotropic layer overlying a pre-stressed functionally graded orthotropic half-space under the…
Statistical models are widely used for the investigation of complex system's behavior. Most of the models considered in the literature are formulated on regular lattices with nearest-neighbor interactions. The models with non-local…
This paper proposes a physics-informed neural operator (PINO) framework for solving inverse scattering problems, enabling rapid and accurate reconstructions under diverse measurement conditions. In the proposed approach, the dielectric…
This study proposes a novel adaptive finite volume-particle method (AFVPM) for accurate and efficient free surface flow simulations. The proposed AFVPM synergistically combines the Eulerian finite volume method (FVM) on unstructured meshes…
Quantitative high-resolution transmission electron microscopy (HRTEM) provides an indispensable means to understand the structure-property relationships of a material in atomic dimensions. Successful quantification requires reliable…
This article investigates the identification of magnetic spin distributions in ferromagnetic materials by minimizing the system's free energy. Magnetic lattices of varying sizes are constructed, and the free energy is computed using an…
Solidification governs the microstructure and, therefore, the mechanical response of metal components, yet the atomistic details of nucleation and defect formation are often difficult to determine experimentally. Molecular dynamics can…
We derive the conserved energy-like quantity and ensemble measure for Martyna--Tobias--Klein (MTK) barostats in which only a restricted subset of the cell degrees of freedom are active. In the standard fully anisotropic MTK formulation, the…
Finite-difference time-domain (FDTD) simulations often involve physical quantities spanning multiple orders of magnitude, such as the speed of light or electromagnetic field amplitudes. The standard practice for maintaining numerical…