Parallel 3-dim fast Fourier transforms with load balancing of the plane waves

DOI10.1016/J.CPC.2016.07.001MaRDI QIDQ1686966zbMATH OpenOpenAlexDBLPWikidataFDO

Authors Xingyu Gao, Jun Fang, Haifeng Song, Han Wang, Zeyao Mo

Publication date 18 December 2017

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

Full work available at URL https://arxiv.org/abs/1601.07378

zbMATH Keywords

fast Fourier transformload balancingplane waveKohn-Sham equationfirst-principles calculation

Mathematics Subject Classification ID

Parallel numerical computation (65Y05) Numerical methods for discrete and fast Fourier transforms (65T50) Applications to the sciences (65Z05)

Abstract: The plane wave method is most widely used for solving the Kohn-Sham equations in first-principles materials science computations. In this procedure, the three-dimensional (3-dim) trial wave functions' fast Fourier transform (FFT) is a regular operation and one of the most demanding algorithms in terms of the scalability on a parallel machine. We propose a new partitioning algorithm for the 3-dim FFT grid to accomplish the trade-off between the communication overhead and load balancing of the plane waves. It is shown by qualitative analysis and numerical results that our approach could scale the plane wave first-principles calculations up to more nodes.

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Cites work

• Parallel fast Fourier transforms for electronic structure calculations
• Some improvements in practical Fourier analysis and their application to X-ray scattering from liquids
• Toward the optimal preconditioned eigensolver: Locally optimal block preconditioned conjugate gradient method

Cited in

(3)

• Parallel three-dimensional nonequispaced fast Fourier transforms and their application to particle simulation
• Implementation of the projector augmented-wave method: the use of atomic datasets in the standard PAW-XML format
• Parallel fast Fourier transforms for electronic structure calculations

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