A massively-parallel electronic-structure calculations based on real-space density functional theory
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Publication:2270076
DOI10.1016/j.jcp.2009.11.038zbMath1186.82005OpenAlexW1970744096MaRDI QIDQ2270076
Kazuhiro Yabana, Kenji Shiraishi, Taisuke Boku, Atsushi Oshiyama, Jun-Ichi Iwata, Daisuke A. Takahashi, Susumu Okada
Publication date: 12 March 2010
Published in: Journal of Computational Physics (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/j.jcp.2009.11.038
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Related Items (5)
Massively-parallel electron dynamics calculations in real-time and real-space: toward applications to nanostructures of more than ten-nanometers in size ⋮ Fast solution of Schrödinger's equation using linear combinations of plane waves ⋮ SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems ⋮ Efficient parallel strategy for molecular plasmonics -- a numerical tool for integrating Maxwell-Schrödinger equations in three dimensions ⋮ RESPACK: an \textit{ab initio} tool for derivation of effective low-energy model of material
Uses Software
Cites Work
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- State-of-the-art eigensolvers for electronic structure calculations of large scale nano-systems
- Reorthogonalization and Stable Algorithms for Updating the Gram-Schmidt QR Factorization
- A set of level 3 basic linear algebra subprograms
- Forces in Molecules
- HARES: An efficient method for first-principles electronic structure calculations of complex systems
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