Computational Physics
This letter proposes a novel anti-interference communication method leveraging computational antennas, utilizing time averaging and 1-bit reconfigurable intelligent surfaces (RIS) to achieve robust signal modulation with minimal hardware…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
A new model, for the accurate simulation of multiple Coulomb scattering (MSC) of e-/e+, has been implemented in Geant4 recently and made available with version Geant4-10.4. The model is based on Goudsmit-Saunderson (GS) angular…
The accurate numerical simulation of turbulent incompressible flows is a challenging topic in computational fluid dynamics. For discretisation methods to be robust in the under-resolved regime, mass conservation as well as energy stability…
Linear response theory is a well-established method in physics and chemistry for exploring excitations of many-body systems. In particular, the quasiparticle random-phase approximation (QRPA) provides a powerful microscopic framework by…
This work presents a modeling framework to represent the thermomechanical behavior of complex materials based on micromechanical dynamics. The framework is applied to nuclear fuel rod elements composed of Zircaloy-2 cladding tubes and…
We introduce GO-Diff, a diffusion-based method for global structure optimization that learns to directly sample low-energy atomic configurations without requiring prior data or explicit relaxation. GO-Diff is trained from scratch using a…
This paper demonstrates a pathway to topological superconductivity in monolayer triangular lattices through long-range pairing without requiring spin-orbit coupling and magnetic field, contrasting conventional frameworks reliant on…
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…