计算物理
Orbitronics, which leverages the angular momentum of atomic orbitals for information transmission, provides a novel strategy to overcome the limitations of electronic devices. Unlike electron spin, orbital angular momentum (OAM) is strongly…
A general derivation is proposed for several boundary conditions arisen in the lattice Boltzmann simulations of various physical problems. Pair-wise moment conservations are proposed to enforce the boundary conditions with given macroscopic…
Geoscientific applications of ensemble Kalman filters face several computational challenges arising from the high dimensionality of the forecast covariance matrix, particularly when this matrix incorporates localization. For square-root…
Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-correlation (XC) functional, which is known to be a unique…
Classical computation of electronic properties in large-scale materials remains challenging. Quantum computation has the potential to offer advantages in memory footprint and computational scaling. However, general and practical quantum…
Material microstructures are traditionally compared using sets of statistical measures that are incomplete, e.g., two visually distinct microstructures can have identical grain size distributions and phase fractions. While this is not a…
Topo-Tomography (TT) is a synchrotron-based X-ray diffraction imaging technique used to characterize grain shape and crystal orientation in polycrystalline samples. This work aims to provide a decisive and fundamental understanding of 3D…
When an optical beam propagates through a turbulent medium such as the atmosphere or ocean, the beam will become distorted. It is then natural to seek the best or optimal beam that is distorted least, under some metric such as intensity or…
Symbolic regression (SR), the automated discovery of mathematical expressions from data, is a cornerstone of scientific inquiry. However, it is often hindered by the combinatorial explosion of the search space and a tendency to overfit.…
This work introduces a calibration framework for material parameter identification in isotropic hyperelastic constitutive models. The framework synergizes the Virtual Fields Method (VFM) to define an objective function with a Genetic…
Foundation models for materials modeling are advancing quickly, but their training remains expensive, often placing state-of-the-art methods out of reach for many research groups. We introduce Nequix, a compact E(3)-equivariant potential…
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…
This study addresses a challenge of parametrizing a resolution function of the neutron beam from the neutron time of flight facility n_TOF at CERN. A difficulty stems from a fact that a resolution function exhibits rather strong variations…
Many fields of physics use quantum Monte Carlo techniques, but struggle to estimate dynamic spectra via the analytic continuation of imaginary-time quantum Monte Carlo data. One of the most ubiquitous approaches to analytic continuation is…
The Navier Stokes equations (NSEs) are partial differential equations (PDEs) to describe the nonlinear convective motion of fluids and they are computationally expensive to simulate because of their high nonlinearity and variables being…
Dynamic systems have a fundamental relevance in the description of physical phenomena. The search for more accurate and faster numerical integration methods for the resolution of such systems is, therefore, an important topic of research.…
We present a structure-preserving discretization of the hybrid magnetohydrodynamics (MHD)-driftkinetic system for simulations of low-frequency wave-particle interactions. The model equations are derived from a variational principle,…
We present msmJAX, a Python package implementing the multilevel summation method with B-spline interpolation, a linear-scaling algorithm for efficiently evaluating electrostatic and other long-range interactions in particle-based…
The authors present SHarmonic, a new implementation of the spherical harmonics targeted for electronic-structure calculations. Their approach is to use explicit formulas for the harmonics written in terms of normalized Cartesian…
Accurately simulating coupled physical processes under uncertainty is essential for reliable modeling and design in performance-critical applications such as combustion systems. Ablative heat shield design, as a specific example of this…