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

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