1210.1531 (Takeo Hoshi et al.)

Ten-million-atom electronic structure calculations at the K computer
with a massively parallelized order-N theory    [PDF]

Takeo Hoshi, Yohei Akiyama, Tastunori Tanaka, Takahisa Ohno

A high parallel efficiency was found in ten-million-atom order-N electronic structure calculations at the K computer with upto 98,304 processor cores. The calculation was carried out by our code 'ELSES ' (www.elses.jp) with modelled (tight-binding-form) systems based on ab initio calculations. Computational issues crucial to the above calculation are discussed. Moreover, a post-calculation analysis method, called pi-orbital crystalline orbital Hamiltonian population (pi-COHP) method, is presented, since the method is suitable for the huge electronic-structure data given by the order-N calculation. The analysis method is demonstrated in an sp2-sp3 nano-composite carbon solid, so as to distinguish the sp2 and sp3 domains with an original visualization software 'VisBAR'.

View original: http://arxiv.org/abs/1210.1531