Computational Physics
The computational complexity of calculating phase diagrams for multi-parameter models significantly limits the ability to select parameters that correspond to experimental data. This work presents a machine learning method for solving the…
First-principles atomistic simulations are essential for understanding complex material phenomena but are fundamentally limited by their computational cost. While Machine Learning Interatomic Potentials (MLIPs) have drastically improved…
Accurate large-scale Kohn-Sham density functional theory (DFT) calculations are essential for modeling complex material systems, including interfaces, defects, nanoclusters, and twisted two-dimensional heterostructures. Achieving chemical…
This work investigates the use of resonance statistics for resonance evaluation to inform spin group assignment and an alternative fitting objective function beyond the commonly used chi-squared statistic. Resonance statistics -informed…
Computational physics increasingly depends on large simulation datasets generated by software that remains under active development for many years. In such settings, reproducibility requires not only well documented data but also explicit…
Fourier Holographic Reduced Representations (FHRR) provide a compositional framework for encoding structured information with complex-valued hypervectors. FHRR rely on floating-point arithmetic, which limits their efficiency and…
Meso-scale simulations of energy localization at hotspots provide closure models for multiscale frameworks of shock-to-detonation transition (SDT). Validation of such meso-scale calculations is challenging as direct comparison with…
The athermal quasistatic deformation method provides an elegant solution to overcome the limitation of short time spans in molecular simulations. It provides overdamped conditions, allowing for the extraction of purely structural responses…
Making new methods for quantum problems often relies on using basic operations in linear algebra. Often these routines are hidden behind well-known libraries that have been optimized over decades. Attempting to improve on those basic…
Lattice Boltzmann (LB) on quantum devices must reconcile unitary gate evolution with the dissipative \emph{collision} step. In the multiple-relaxation-time (MRT) class, we work in the common setting of \emph{modewise diagonal} moment…
Precipitation in complex terrain is governed by orographic processes operating at scales of a few kilometers, yet climate models typically run at resolutions of 50--100~km where this topographic detail is absent. Dynamical downscaling with…
The microstructure of Ti-6Al-4V has a decisive impact on its mechanical performance; however, controlling phase composition during Laser Powder Bed Fusion (LPBF) remains difficult because of the inherent localized and cyclic thermal…
We present an extension of the OSIRIS particle-in-cell (PIC) code that introduces an axion macroparticle species and three axion-production channels commonly used in thermal-plasma axion phenomenology: screened Primakoff conversion $(\gamma…
Modeling relaxation phenomena in complex media is central to understanding multiscale dynamics in materials science, bioengineering and condensed matter physics. Existing fractional-order models, while flexible, sometimes lack physical…
The Heatbath Algorithm is commonly used for sampling in local lattice field theories, but performing exact updates or sampling from the local density is challenging when dealing with continuous variables. Heatbath methods rely on…
Large language models (LLMs) and agentic systems have recently demonstrated potential for automating scientific workflows, including atomistic simulations. However, their deployment in high-performance computing (HPC) environments remains…
A thin-sheet (TS) volume integral equation (VIE) formulation incorporating generalized sheet transition conditions (GSTCs) is presented for the simulation of three-dimensional (3D) bianisotropic metasurfaces. The metasurface is represented…
Neural network potentials (NNPs) are rapidly changing the landscape of state-of-the-art molecular dynamics (MD) simulations. To make full use of this development, the community needs flexible, easy-to-use interfaces firmly integrated with…
The M\"{u}ller boundary integral equation for penetrable electromagnetic scattering is conventionally discretized using divergence-conforming basis functions, a restriction inherited from the PMCHWT framework. This paper demonstrates that…
The Madden-Julian Oscillation (MJO) is a planetary-scale convective system characterized by large-scale envelopes of enhanced and suppressed convection that contain numerous mesoscale convective systems (MCSs). While MCSs are widely…