An out-of-core high-resolution FFT algorithm for determining large-scale imperfections of surface potentials in crystals

We present a simple out-of-core algorithm for computing the Fast-Fourier Transform (FFT) needed to determine the two-dimensional potential of surface crystals with large-scale features, like faults, at ultra-high resolution, with around 109 grid points. This algorithm represents a proof of concept that a simple and easy-to-code, out-of-core algorithm can be easily implemented and used to solve large-scale problems on low-cost hardware. The main novelties of our algorithm are: (1) elapsed and I/O times decrease with the number of single records (lines) being read; (2) only basic reading and writing routines is necessary for making the out-of-core access. Our method can be easily extended to 3D and be applied to many grand-challenge problems in science and engineering, such as fluid dynamics.