Extremely Scalable Algorithm for 108-atom Quantum Material Simulation on the Full System of the K Computer

An extremely scalable linear-algebraic algorithm was developed for quantum material simulation (electronic state calculation) with 108 atoms or 100-nm-scale materials. The mathematical foundation is generalized shifted linear equations ((zB - A)x = b), instead of conventional generalized eigenvalue equations. The method has a highly parallelizable mathematical structure. The benchmark shows an extreme strong scaling and a qualified time-to-solution on the full system of the K computer. The method was demonstrated in a real material research for ultra-flexible (organic) devices, key devices of next-generation Internet-of-Things (IoT) products. The present paper shows that an innovative scalable algorithm for a real research can appear by the co-design among application, algorithm and architecture.