MOE: A Special-Purpose Parallel Computer for High-Speed, Large-Scale Molecular Orbital Calculation

@article{Hashimoto1999MOEAS,
title={MOE: A Special-Purpose Parallel Computer for High-Speed, Large-Scale Molecular Orbital Calculation},
author={K. Hashimoto and H. Tomita and K. Inoue and K. Metsugi and K. Murakami and S. Inabata and So Yamada and N. Miyakawa and H. Takashima and K. Kitamura and S. Obara and T. Amisaki and K. Tanabe and Umpei Nagashima},
journal={ACM/IEEE SC 1999 Conference (SC'99)},
year={1999},
pages={58-58}
}

We are constructing a high-performance, special-purpose parallel machine for ab initio Molecular Orbital calculations, called MOE (Molecular Orbital calculation Engine). The sequential execution time is O(N4) where N is the number of basis functions, and most of time is spent to the calculations of electron repulsion integrals (ERIs). The calculation of ERIs have a lot of parallelism of O(N4), and therefore MOE tries to exploit the parallelism. This paper discuss the MOE architecture and… CONTINUE READING