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

โœ Scribed by Jun-Ichi Iwata; Daisuke Takahashi; Atsushi Oshiyama; Taisuke Boku; Kenji Shiraishi; Susumu Okada; Kazuhiro Yabana


Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
871 KB
Volume
229
Category
Article
ISSN
0021-9991

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Parallel implementation of a mesh-based
โœ Y. S. Li; M. C. Wrinn; J. M. Newsam; M. P. Sears ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 807 KB

We describe the implementation of the mesh-based first-principles density functional code DMol on nCUBE 2 parallel computers. The numerical mesh nature of DMol makes it naturally suited for a massively parallel computational environment. Our parallelization strategy consists of a domain decompositio