Scalable Parallel 3d FFTs for Electronic Structure Codes

Abstract

First-principles methods based on Density Functional Theory (DFT) where the wavefunctions are expanded in plane waves (Fourier components) are the most widely used approach for electronic structure calculations in materials science. The scaling of this method depends critically on having an efficient parallel 3d FFT that minimizes communications and calculations. We present an implementation and performance data of a parallel 3d FFT specifically designed for electronic structure calculations that scales to thousands of processors on leading parallel and vector computer platforms (IBM SP, Cray XT, NEC SX).