Related papers: nekCRF: A next generation high-order reactive low …
Fluid simulations are often performed using the incompressible Navier-Stokes equations (INSE), leading to sparse linear systems which are difficult to solve efficiently in parallel. Recently, kinetic methods based on the…
The Runge-Kutta 4th Order (RK4) technique is extensively employed in the numerical solution of differential equations for airbrake control system design. However, its computational efficacy may encounter restrictions when dealing with…
The goal of this paper is to develop a high order numerical method based on Kinetic Inviscid Flux (KIF) method and Flux Reconstruction (FR) framework. The KIF aims to find a balance between the excellent merits of Gas-Kinetic Scheme (GKS)…
The pressure for Water Resource Recovery Facilities (WRRF) operators to efficiently treat wastewater is greater than ever because of the water crisis, produced by the climate change effects and more restrictive regulations. Technicians and…
Interconnection studies require solving numerous instances of the AC load or power flow (AC PF) problem to simulate diverse scenarios as power systems navigate the ongoing energy transition. To expedite such studies, this work leverages…
Quantum reservoir computing (QRC) is an emerging paradigm for harnessing the natural dynamics of quantum systems as computational resources that can be used for temporal machine learning tasks. In the current setup, QRC is difficult to deal…
Diffusion models have demonstrated strong generative performance; however, generated samples often fail to fully align with human intent. This paper studies a test-time scaling method that enables sampling from regions with higher…
The Molten Salt Fast Reactor (MSFR) is one of the six GEN-IV reactor designs. In the MSFR, the liquid fuel is the coolant, which moves throughout the primary circuit. This complex phenomenology requires multiphysics modeling. In the present…
Exascale High Performance Computing (HPC) represents a tremendous opportunity to push the boundaries of Computational Fluid Dynamics (CFD), but despite the consolidated trend towards the use of Graphics Processing Units (GPUs),…
Geometric Representation Learning (GRL) aims to approximate the non-Euclidean topology of high-dimensional data through discrete graph structures, grounded in the manifold hypothesis. However, traditional static graph construction methods…
Despite the modern level of development of computational chemistry methods and techno-logical progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two…
This paper presents a heterogeneous adaptive mesh refinement (AMR) framework for efficient simulation of moderately stiff reactive problems. This framework features an elaborate subcycling-in-time algorithm along with a specialized…
Reservoir computers (RCs) provide a computationally efficient alternative to deep learning while also offering a framework for incorporating brain-inspired computational principles. By using an internal neural network with random, fixed…
PyFR is an open-source high-order accurate computational fluid dynamics solver for mixed unstructured grids that can target a range of hardware platforms from a single codebase. In this paper we demonstrate the ability of PyFR to perform…
Integrating quantum mechanics into drug discovery marks a decisive shift from empirical trial-and-error toward quantitative precision. However, the prohibitive cost of ab initio molecular dynamics has historically forced a compromise…
We present a massively parallel solver that accelerates DC loadflow computations for power grid topology optimization tasks. Our approach leverages low-rank updates of the Power Transfer Distribution Factors (PTDFs) to represent substation…
Molecular dynamics (MD) simulations have transformed our understanding of the nanoscale, driving breakthroughs in materials science, computational chemistry, and several other fields, including biophysics and drug design. Even on exascale…
This paper presents GeoFlood, a new open-source software package for solving the shallow-water equations (SWE) on a quadtree hierarchy of mapped, logically Cartesian grids managed by the parallel, adaptive library ForestClaw (Calhoun and…
Neural network quantum state (NNQS) has emerged as a promising candidate for quantum many-body problems, but its practical applications are often hindered by the high cost of sampling and local energy calculation. We develop a…
Exascale super-computers now becoming available rely on hybrid energy-efficient architectures that involve an accelerator such as Graphics Processing Units (GPU). Leveraging the computational power of these machines often means a…