相关论文: Accelerating moderately stiff chemical kinetics in…
We present a General-purpose computing on graphics processing units (GPGPU) based computational program and framework for the electronic dynamics of atomic systems under intense laser fields. We present our results using the case of…
Modern graphics processing units (GPUs) provide impressive computing resources, which can be accessed conveniently through the CUDA programming interface. We describe how GPUs can be used to considerably speed up molecular dynamics (MD)…
This paper introduces a novel paradigm for constructing linearly implicit and high-order unconditionally energy-stable schemes for general gradient flows, utilizing the scalar auxiliary variable (SAV) approach and the additive Runge-Kutta…
Mixed-frame formulations of radiation-hydrodynamics (RHD), where the radiation quantities are computed in an inertial frame but matter quantities are in a comoving frame, are advantageous because they admit algorithms that conserve energy…
We evaluate an efficient overset grid method for two-dimensional and three-dimensional particulate flows for small numbers of particles at finite Reynolds number. The rigid particles are discretised using moving overset grids overlaid on a…
High-order adaptive time-stepping algorithms are of significant practical value and theoretical interest for accelerating long-time fluid-flow simulations and resolving complex dynamical behaviors. While several high-order implicit-explicit…
Computational Fluid Dynamics (CFD) simulations are essential for analyzing and optimizing fluid flows in a wide range of real-world applications. These simulations involve approximating the solutions of the Navier-Stokes differential…
We introduce the first version of GPU4PySCF, a module that provides GPU acceleration of methods in PySCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets…
Compact Runge-Kutta (cRK) methods are a class of high order methods for solving hyperbolic conservation laws characterized by their compact stencil including only immediate neighboring finite elements. A Compact Runge-Kutta flux…
The computational acceleration of orbital-invariant local correlation methods on graphics processing units (GPUs) has remained largely unexplored due to substantial algorithmic complexities. The runtime efficiency of GPU-implemented local…
The progress made in accelerating simulations of fluid flow using GPUs, and the challenges that remain, are surveyed. The review first provides an introduction to GPU computing and programming, and discusses various considerations for…
To effectively simulate the combustion of hydrocarbon-fueled supersonic engines, such as rocket-based combined cycle (RBCC) engines, a detailed mechanism for chemistry is usually required but computationally prohibitive. In order to…
We present a computational method for extreme-scale simulations of incompressible turbulent wall flows at high Reynolds numbers. The numerical algorithm extends a popular method for solving second-order finite differences Poisson/Helmholtz…
Detailed analysis of efficiency and pollutant emission characteristics of practical turbulent combustion devices using complex combustion kinetics often depend on the interactions between the combustion chemistry involving both gasses…
In this paper, the performance characteristics of different solution techniques and program packages to solve a large number of independent ordinary differential equation systems is examined. The employed hardware are an Intel Core i7-4820K…
Machine learning based on neural networks has advanced rapidly, but the high energy consumption required for training and inference remains a major challenge. Hyperdimensional Computing (HDC) offers a lightweight, brain-inspired alternative…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
We present an algorithm specifically tailored for solving kinetic equations onto GPUs. The efficiency of the algorithm is demonstrated by solving the one-dimensional shock wave structure problem and a two-dimensional low Mach number driven…
Estimating the heat loads on re-entry vehicles is a crucial part of preparing for atmospheric re-entry manoeuvres. Re-entry flows at high altitudes are in the rarefied regime and are governed by high enthalpies and thermodynamic…
Reactive flows for rarefied gas mixtures involve a multi-scale transport characterized by particle collisions and free streaming, and non-equilibrium physics containing multi-species interactions, and chemical non-equilibrium. These flows…