A massively-parallel electronic-structure calculations based on real-space density functional theory

作者：Iwata Jun Ichi^*; Takahashi Daisuke; Oshiyama Atsushi; Boku Taisuke; Shiraishi Kenji; Okada Susumu; Yabana Kazuhiro

来源：Journal of Computational Physics, 2010, 229(6): 2339-2363.

DOI：10.1016/j.jcp.2009.11.038

• Real-space
• Finite-difference
• Density functional
• Electronic-structure
• Large scale
• Parallel

Based on the real-space finite-difference method, we have developed a first-principles density functional program that efficiently performs large-scale calculations on massively-parallel computers. In addition to efficient parallel implementation, we also implemented several computational improvements, substantially reducing the computational costs of O(N-3) operations such as the Gram-Schmidt procedure and subspace diagonalization. Using the program on a massively-parallel computer cluster with a theoretical peak performance of several TFLOPS, we perform electronic-structure calculations for a system consisting of over 10,000 Si atoms, and obtain a self-consistent electronic-structure in a few hundred hours. We analyze in detail the costs of the program in terms of computation and of inter-node communications to clarify the efficiency, the applicability, and the possibility for further improvements.

• 出版日期2010-3-20