Large-scale DFT simulations with a linear-scaling DFT code CONQUEST on K-computer

Abstract

In oder to realize the DFT simulations on large-scale complex systems, we have been developing a linear-scaling DFT code Conquest. In this paper, we report the parallel efficiency of the code on K-computer and show that it has almost ideal parallel efficiency even when we use more than 200,000 cores. Using the code on such large-scale parallel computers, we are now ready to do actual DFT study on million-atom systems. By showing our current study on the nucleation of Ge dimers on three-dimensional Ge nano-islands on Si(001), we demonstrate that accurate, efficient and robust structure relaxation based on the DFT is possible in the actual scientific research on complex nano-structured materials.