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We describe an implementation of compressible inviscid fluid solvers with block-structured adaptive mesh refinement on Graphics Processing Units using NVIDIA's CUDA. We show that a class of high resolution shock capturing schemes can be…
Using High-Performance Computing (HPC), Computational Fluid Dynamics (CFD) now serves as an essential component in defense-related national security applications including missile interception and hypersonic propulsion as well as naval…
We develop an on-the-fly reduced-order model (ROM) integrated with a flow simulation, gradually replacing a corresponding full-order model (FOM) of a physics solver. Unlike offline methods requiring a separate FOM-only simulation prior to…
This paper reports large-scale direct numerical simulations of homogeneous-isotropic fluid turbulence, achieving sustained performance of 1.08 petaflop/s on gpu hardware using single precision. The simulations use a vortex particle method…
In this work we demonstrate the usage of the VegasFlow library on multidevice situations: multi-GPU in one single node and multi-node in a cluster. VegasFlow is a new software for fast evaluation of highly parallelizable integrals based on…
We present a software implementation integrating the time-integration library Odeint from Boost with the OpenFPM framework for scalable scientific computing. This enables compact and scalable codes for multi-stage, multi-step, and adaptive…
Ordinary Differential Equations (ODEs) are widely used in physics, chemistry, and biology to model dynamic systems, including reaction kinetics, population dynamics, and biological processes. In this work, we integrate GPU-accelerated ODE…
In ab initio molecular dynamics simulations of real-world problems, the simple Verlet method is still widely used for integrating the equations of motion, while more efficient algorithms are routinely used in classical molecular dynamics.…
We present and open source a quantum circuit simulator tailored to chemistry applications. More specifically, our simulator can compute the Born-rule probabilities of samples obtained from circuits containing passive fermionic linear…
The nuclear community has coupled several three-dimensional Computational Fluid Dynamics (CFD) solvers with one-dimensional system thermal-hydraulic (STH) codes. This work proposes to replace the CFD solver by a reduced order model (ROM) to…
Bubbly flows, as present in bubble column reactors, can be simulated using a variety of simulation techniques. In order to gain high resolution CFD methods are used to simulate a pseudo 2D bubble column using EL and EE techniques. The…
Transient computational fluid dynamics (CFD) simulations are essential for many industrial applications, but suffer from high compute costs relative to steady-state simulations. This is due to the need to: (a) reach statistical steadiness…
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…
Many applications of computational fluid dynamics require multiple simulations of a flow under different input conditions. In this paper, a numerical algorithm is developed to efficiently determine a set of such simulations in which the…
In this paper, we present a methodology to achieve high-fidelity simulations of chemically reacting hypersonic flows and demonstrate our numerical solver's capabilities on a selection of configurations. The numerical tools are developed…
Quantum computers can in principle simulate quantum physics exponentially faster than their classical counterparts, but some technical hurdles remain. Here we consider methods to make proposed chemical simulation algorithms computationally…
Background and Objective: Hemodynamic analysis of blood flow through arteries and veins is critical for diagnosing cardiovascular diseases, such as aneurysms and stenoses, and for investigating cardiovascular parameters, such as turbulence…
Diffusion and flow matching policies have recently demonstrated remarkable performance in robotic applications by accurately capturing multimodal robot trajectory distributions. However, their computationally expensive inference, due to the…
This work presents the GPU acceleration of the open-source code CaNS for very fast massively-parallel simulations of canonical fluid flows. The distinct feature of the many-CPU Navier-Stokes solver in CaNS is its fast direct solver for the…
Quantum computing is an emerging technology, promising a paradigm shift in computing, and allowing for speedups in many different problems. However, quantum devices are still in their early stages, most with only a small number qubits. This…