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Title:An OpenCL implementation for the solution of the time-dependent Schrödinger equation on GPUs and CPUs
Authors:Cathal Ó Broin, , L.A.A. Nikolopoulos, 2012
Abstract: Open Computing Language (OpenCL) is a parallel processing language that is ideally suited for running parallel algorithms on Graphical Processing Units (GPUs). In the present work we report on the development of a generic parallel single-GPU code for the numerical solution of a system of first-order ordinary differential equations (ODEs) based on the OpenCL model. We have applied the code in the case of the Time-Dependent Schrödinger Equation of atomic hydrogen in a strong laser field and studied its performance on NVIDIA and AMD GPUs against the serial performance on a CPU. We found excellent scalability and a significant speedup of the GPU over the CPU device. The speedup in the benchmark tended towards a value of about 40 with significant speedups expected against multi-core CPUs. Furthermore, though we do not present the detailed benchmarks here, we also have achieved speedup values of around 75 by performing a slight optimization of the described algorithm.
ICHEC Project:GPU_TDSE: Solving the Atomic/Molecular Time-dependent Schrodinger Equation on a Graphics Processing Unit with CUDA/OpenCL platforms
Publication:Computer Physics Communications Volume 183, Issue 10, October 2012, Pages 2071–2080
URL: http://dx.doi.org/10.1016/j.cpc.2012.05.009
Keywords: General purpose graphical processing unit (GPGPU) programming; Taylor series; Runge–Kutta methods; Time-dependent Schrödinger equation; Quantum dynamics; Ordinary differential equations
Status: Published

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