An OpenCL implementation for the solution of the time-dependent Schrödinger equation on GPUs and CPUs

DOI10.1016/J.CPC.2012.05.009zbMATH Open1296.81009arXiv1201.6062OpenAlexW1883125119MaRDI QIDQ744352FDOQ744352

L. A. A. Nikolopoulos, Cathal Ó Broin

Publication date: 25 September 2014

Published in: Computer Physics Communications (Search for Journal in Brave)

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 Schr"odinger 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 speed-up of the GPU over the CPU device which tended towards a value of about 40 with significant speedups expected against multi-core CPUs.

Full work available at URL: https://arxiv.org/abs/1201.6062

zbMATH Keywords

ordinary differential equationsquantum dynamicsRunge-Kutta methodsTaylor seriesgeneral purpose graphical processing unit (GPGPU) programmingtime-dependent Schrödinger equation

Mathematics Subject Classification ID

Time-dependent Schrödinger equations and Dirac equations (35Q41) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Software, source code, etc. for problems pertaining to quantum theory (81-04) Numerical algorithms for specific classes of architectures (65Y10)

Cites Work

• ALTDSE: an Arnoldi-Lanczos program to solve the time-dependent Schrödinger equation
• A family of embedded Runge-Kutta formulae
• A variable order Runge-Kutta method for initial value problems with rapidly varying right-hand sides
• Accelerating the Fourier split operator method via graphics processing units
• Lattice QCD based on OpenCL
• Numerical integration of the time-dependent Schrödinger equation for laser-driven helium
• Title not available (Why is that?)
• Title not available (Why is that?)

Cited In (5)

• Efficient linear-scaling quantum transport calculations on graphics processing units and applications on electron transport in graphene
• A GPGPU based program to solve the TDSE in intense laser fields through the finite difference approach
• High-performance parallel solver for 3D time-dependent Schrödinger equation for large-scale nanosystems
• Finite-Difference in Time-Domain Scalable Implementations on CUDA and OpenCL
• Solution of relativistic quantum optics problems using clusters of graphical processing units

Uses Software

• CUDA
• OpenCL

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