Journal
JOURNAL OF COMPUTATIONAL PHYSICS
Volume 229, Issue 6, Pages 2339-2363Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcp.2009.11.038
Keywords
Real-space; Finite-difference; Density functional; Electronic-structure; Large scale; Parallel
Funding
- Interdisciplinary Computational Science Program
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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. (C) 2009 Elsevier Inc. All rights reserved.
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