Computational Physics
This document explores the potential of quantum computing in Thermal Science. Conceived as a living document, it will be continuously updated with experimental findings and insights for the research community in Thermal Science. By…
Godunov-type methods, which obtain numerical fluxes through local Riemann problems at cell interfaces, are among the most fundamental and widely used numerical methods in computational fluid dynamics. Exact Riemann solvers faithfully solve…
Several recent tropical cyclones, e.g., Hurricane Harvey (2017), have lead to significant rainfall and resulting runoff. When the runoff interacts with storm surge, the resulting floods can be greatly amplified and lead to effects that…
Floating random walk-based capacitance extraction has emerged in recent years as a tried and true approach for extracting parasitic capacitance in very large scale integrated circuits. Being a Monte Carlo method, its performance is…
The scalability of time-dependent partial differential equation (PDE) solvers based on the discontinuous Galerkin (DG) method is increasingly limited by data communication and synchronization requirements across processing elements (PEs) at…
We present a fully automated framework for extracting interatomic force constants (IFCs) directly from X-ray thermal diffuse scattering (TDS) data. By formulating scattering intensity as a differentiable function of a symmetry-reduced IFC…
Pulgon-tools is an open-source software package providing building blocks for the analysis and modeling of quasi-one-dimensional (quasi-1D) periodic systems based on line-group theory. While mature libraries exist for space-group detection…
The problem of electromagnetic scattering by cylinders is an old problem that has been studied in many configurations. The present publication provides a theoretical study on a not yet investigated general case: the set of finite metallic…
For strongly quantum-degenerate systems at finite temperatures, the fermion sign problem remains the major obstacle to first-principles simulations. In this work, we apply the recently proposed pseudo-fermion method - designed to overcome…
We present an exact phase-space analytical treatment of the power-law damped contact oscillator governed by $m\ddot{\delta} + \alpha\sqrt{mk_H}\,\delta^{(p-1)/2}\dot{\delta} + k_H\delta^p = 0$, valid for all force-law exponents $p \geq 1$…
This work reformulates Chiba's affine-order prescription as a polynomial-moment problem for a transformed positive measure, and develops an alternative finite-precision construction route based on this reformulation. The proposed…
Large-scale atomistic simulations can produce extreme volumes of information in the form of long trajectories. Reliably and automatically extracting key information from such datasets remains a formidable challenge, especially as it…
We present new analytic continuation results for the dynamic structure factor $S(\mathbf{q},\omega)$ of the uniform electron liquid based on quasi-exact \emph{ab initio} path integral Monte Carlo (PIMC) data for the imaginary-time…
Coupled partial differential equations underpin a wide range of multiphysics systems, yet existing neural PDE solvers still struggle to resolve localized high-risk regions and often fail to preserve structural admissibility across coupled…
Evaluating LLM agents for scientific tasks has focused on token costs while ignoring tool-use costs like simulation time and experimental resources. As a result, metrics like pass@k become impractical under realistic budget constraints. To…
Sampling equilibrium distributions is fundamental to statistical mechanics. While flow matching has emerged as scalable state-of-the-art paradigm for generative modeling, its potential for equilibrium sampling in condensed-phase systems…
Tungsten (W) is widely valued for its exceptional thermal stability, mechanical strength, and corrosion resistance, making it an ideal candidate for high-performance military and aerospace applications. However, its high melting point and…
In this work, within the framework of path integral Monte Carlo, we construct a pseudo-fermion propagator by replacing the original fermionic determinant with its absolute value. This modified propagator defines an auxiliary system free…
The group $\mathrm{SU}(3)$ has applications in several branches of physics. Many of these applications depend on availability of $\mathrm{SU}(3)$ coupling and recoupling coefficients. We have developed a modern Fortran library for…
Path integral Monte Carlo (PIMC) and path integral molecular dynamics (PIMD) provide the golden standard for the ab initio simulations of identical particles. In this work, we achieved significant GPU acceleration based on PIMD, which is…