Novel Linear Algebraic Theory and One-Hundred-Million-Atom Electronic Structure Calculation on The K Computer
Takeo Hoshi, Keita Yamazaki, Yohei Akiyama · Proceedings of the 12th Asia Pacific Physics Conference (APPC12) · 2014
A novel linear-algebraic algorithm, multiple Arnoldi method, was developed in an interdisciplinary study between physics and applied mathematics and realized one-hundred-million-atom (100-nm-scale) electronic state calculations on the K computer. The algorithms are Krylov-subspace solvers for generalized shifted linear equations and were implemented in our order-N calculation code ELSES (this http URL). Moreover, a method for calculating eigen states is presented as a theoretical extension.