Novel linear algebraic theory and one-hundred-million-atom electronic structure calculation on the K computer

2013/07/11 by Takeo Hoshi, Hoshi, Takeo, Keita Yamazaki +3 · 1 citation
Chemistry · Computer Science · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Matrix Theory and Algorithms #Quantum Computing Algorithms and Architecture #cond-mat.mtrl-sci #physics.comp-ph

paper · pdf · doi:10.48550/arxiv.1307.3218

4 pages, 2 figures

arxiv created 2013/07/11 · openalex publication_date 2013/07/11 · arxiv updated 2013/07/12 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

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.

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• Novel linear algebraic theory and one-hundred-million-atom quantum material simulations on the K computer

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