计算物理
Horizontal stirred bed reactors (HSBRs) are used in gas--phase polyolefin production, where efficient solids mixing and controlled residence time distributions are essential for product quality and stability. Despite their industrial…
Understanding the kinetics of drug-protein interactions is paramount for drug design, yet the field lacks large-scale, dynamic data to move beyond static structural analysis. Here, we present DD-03B, a massively scalable database providing…
Wave setup plays a significant role in transferring wave-induced energy to currents and causing an increase in water elevation. This excess momentum flux, known as radiation stress, motivates the coupling of circulation models with wave…
Maximally-localized Wannier functions are quantum wavefunctions resembling atomic orbitals that are used to describe electrons in condensed matter. Since their introduction in 1997, these functions have become ubiquitous in ab initio…
Many living and artificial systems improve their fitness or performance by adapting to changing environments or diverse training data. However, it remains unclear how such environmental variation influences adaptation, what is learned in…
Efficiently solving the Fokker-Planck equation (FPE) is central to analyzing complex parameterized stochastic systems. However, current numerical methods lack parallel computation capabilities across varying conditions, severely limiting…
We study relaxation-based approaches for conserving mass and energy in the numerical solution of Schr\"odinger-Poisson (SP) type systems. Relaxation-based methods offer a general approach that can be applied as post-time step processing to…
Nonlinear optical (NLO) materials are essential for photonic technologies, yet discovering optimal NLO molecules requires balancing multiple competing objectives across vast chemical spaces. Previous work showed that Multi-Objective…
Molecular polaritons arise from electronic or vibrational strong coupling (ESC and VSC) with confined electromagnetic fields. While these have been widely studied, the influence of electron-nuclear dynamics in driven cavities remains…
We investigate the use of extended phase-space symplectic integration for simulating two different classes of electron dynamics. The first one, with one and a half degrees of freedom, comes from plasma physics and describes the classical…
Batch Bayesian optimization is widely used for optimizing expensive experimental processes when several samples can be tested together to save time or cost. A central decision in designing a Bayesian optimization campaign to guide…
We investigate the impact of the quantum effects of protons on the electronic structure of high-pressure H$_3$S, a benchmark hydrogen-rich superconductor with a critical temperature ($T_c$) exceeding 200 K. Using Nuclear-Electronic Orbital…
Low-energy electron diffraction (LEED) is a cornerstone technique for determining surface atomic structures[heldStructureDeterminationLowenergy2025], yet the quantitative analysis of electron diffraction intensity as a function of incident…
The rapid integration of Large Language Models (LLMs) into scientific writing fundamentally challenges traditional definitions of authorship, responsibility, and scientific integrity. As researchers transition from using computers as…
Band formation in periodic media is a central topic in undergraduate solid-state physics, typically introduced through Bloch's theorem as an eigenvalue problem in reciprocal space for infinitely periodic systems. While mathematically…
The properties of lattice-based structures can be enhanced by varying their geometric parameters in a graded manner, and the gradation can be tailored to extremize a particular objective. In this manuscript, we propose a non-gradient-based…
Self-sensing conductive composites can reveal deformation and damage through measurable changes in electrical resistance, which makes them attractive for embedded diagnostics and learning-enabled structural health monitoring. This paper…
Wafer-to-wafer (WxW) bonding is a key enabler for three-dimensional integration, including hybrid bonding for fine-pitch Cu-Cu interconnects. During bonding, wafer deformation and the air entrapped between the wafers interact through a…
This paper presents a p-adaptive high-order hybridizable discontinuous Galerkin spectral element method (HDG-SEM) for solving the Poisson equation in electrostatic plasma simulations using particle-in-cell (PIC) schemes. This approach…
Magboltz is widely used to compute electron transport properties in gas mixtures for detector applications. Its text-based workflow, however, can be a barrier for routine use, especially for users who are not already familiar with the…