Friday, July 12, 2013

1307.3218 (Takeo Hoshi et al.)

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

Takeo Hoshi, Keita Yamazaki, Yohei Akiyama
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 ( Moreover, a method for calculating eigen states is presented as a theoretical extension.
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