Computational Physics
We present a structured force reformulation of the many-body dispersion (MBD) model that enables a physically consistent decomposition of forces into pairwise components. By introducing a many-body correlation matrix that scales…
We introduce a CUDA-Accelerated Timestepper for Alpha Particles Using Local Tricubics (CATAPULT) for use in Monte Carlo calculations of alpha particle confinement in stellarators. Our GPU implementation is significantly faster than existing…
Large language models (LLMs) can generate code rapidly but remain unreliable for scientific algorithms whose correctness depends on structural assumptions rarely explicit in the source literature. We introduce a multi-stage LLM-assisted…
Automatic differentiation (AD) enables powerful metasurface inverse design but requires extensive theoretical and programming expertise. We present a Model Context Protocol (MCP) assisted framework that allows researchers to conduct inverse…
The rapid advancement of deep learning is reshaping the hardware design landscape toward AI tasks, posing fundamental challenges for HPC workloads such as atomistic simulation. Here we present SMC-AI, a general algorithmic framework that…
Classical topological descriptors used in topological data analysis (TDA) are invariant under permutations of spatial axes and therefore cannot represent the loading direction, which is essential for modeling anisotropic mechanical…
Multi-agent reinforcement learning serves as an effective tool for studying strategy adaptation in evolutionary games. Although prior work has integrated Q-learning with reputation mechanisms to promote cooperation, most existing algorithms…
Determining whether two graphs are structurally identical is a fundamental problem with applications spanning mathematics, computer science, chemistry, and network science. Despite decades of study, graph isomorphism remains a challenging…
Crystals and other condensed phases are defined primarily by their inherent symmetries, which play a crucial role in dictating their structural properties. In crystallization studies, local order parameters (OPs) that describe bond…
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…