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We perform direct large molecular dynamics simulations of homogeneous SPC/E water nucleation, using up to $\sim 4\cdot 10^6$ molecules. Our large system sizes allow us to measure extremely low and accurate nucleation rates, down to $\sim…
Although there have been remarkable advances in quantum computing (QC), it remains crucial to simulate quantum programs using classical large-scale parallel computing systems to validate quantum algorithms, comprehend the impact of noise,…
We present the components of a high-order accurate Navier-Stokes solver designed to simulate high-Reynolds-number stratified flows. The proposed numerical model addresses some of the numerical and computational challenges that…
The solvation process of an alkali ion (Na$^+$, K$^+$, Rb$^+$, Cs$^+$) inside a superfluid $^4$He$_{2000}$ nanodroplet is investigated theoretically using liquid $^4$He time-dependent density functional theory at zero temperature. We…
We present a comparison between several simulation codes designed to study the core-collapse supernova mechanism. We pay close attention to controlling the initial conditions and input physics in order to ensure a meaningful and informative…
The transition of the Divertor Tokamak Test (DTT) facility from its initial commissioning phase (Day-0, plasma current $I_{p}=2$ MA) to the full power scenario ($I_{p}=5.5$ MA) introduces a critical shift in the dynamics of runaway…
Scientific computing in the exascale era demands increased computational power to solve complex problems across various domains. With the rise of heterogeneous computing architectures the need for vendor-agnostic, performance portability…
In this paper we describe a numerical algorithm for integrating the multicomponent, reacting, compressible Navier-Stokes equations, targeted for direct numerical simulation of combustion phenomena. The algorithm addresses two shortcomings…
Quantum computing is a promising technology that harnesses the peculiarities of quantum mechanics to deliver computational speedups for some problems that are intractable to solve on a classical computer. Current generation noisy…
X-ray photoemission (XPS) and Near Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy play an important role in investigating the structure and electronic structure of materials and surfaces. Ab-initio simulations provide crucial…
Neurosim is a fast, real-time, high-performance library for simulating sensors such as dynamic vision sensors, RGB cameras, depth sensors, and inertial sensors. It can also simulate agile dynamics of multi-rotor vehicles in complex and…
Iterative memory-bound solvers commonly occur in HPC codes. Typical GPU implementations have a loop on the host side that invokes the GPU kernel as much as time/algorithm steps there are. The termination of each kernel implicitly acts the…
Rising interest in nuclear reactors as a source of antineutrinos for experiments motivates validated, fast, and accessible simulations to predict reactor fission rates. Here we present results from the DRAGON and MURE simulation codes and…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
Secure container runtimes serve as the foundational layer for creating and running containers, which is the bedrock of emerging computing paradigms like microservices and serverless computing. Although existing secure container runtimes…
High-Performance Computing (HPC) platforms enable scientific software to achieve breakthroughs in many research fields such as physics, biology, and chemistry, by employing Research Software Engineering (RSE) techniques. These include 1)…
Direct numerical simulations (DNS) are an indispensable tool for understanding the fundamental physics of turbulent flows. Because of their steep increase in computational cost with Reynolds number ($R_{\lambda}$), well-resolved DNS are…
To issue early warnings and rapidly initiate disaster responses after tsunami damage, various tsunami inundation forecast systems have been deployed worldwide. Japan's Cabinet Office operates a forecast system that utilizes supercomputers…
Numerical radiation-hydrodynamics (RHD) for non-relativistic flows is a challenging problem because it encompasses processes acting over a very broad range of timescales, and where the relative importance of these processes often varies by…
In this work we present RESCU, a powerful MATLAB-based Kohn-Sham density functional theory (KS-DFT) solver. We demonstrate that RESCU can compute the electronic structure properties of systems comprising many thousands of atoms using modest…