Novel linear algebraic theory and one-hundred-million-atom electronic structure calculation on the K computer
Materials Science
2013-07-12 v1 Computational Physics
Abstract
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 (http://www.elses.jp/). Moreover, a method for calculating eigen states is presented as a theoretical extension.
Keywords
Cite
@article{arxiv.1307.3218,
title = {Novel linear algebraic theory and one-hundred-million-atom electronic structure calculation on the K computer},
author = {Takeo Hoshi and Keita Yamazaki and Yohei Akiyama},
journal= {arXiv preprint arXiv:1307.3218},
year = {2013}
}
Comments
4 pages, 2 figures