Embedded divide-and-conquer algorithm on hierarchical real-space grids: parallel molecular dynamics simulation based on linear-scaling density functional theory
DOI10.1016/J.CPC.2005.01.005zbMATH Open1196.82030OpenAlexW2134266318MaRDI QIDQ709701FDOQ709701
Authors: F. Shimojo, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta 
Publication date: 18 October 2010
Published in: Computer Physics Communications (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/j.cpc.2005.01.005
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Cites Work
Cited In (8)
- Numerical methods for Kohn–Sham density functional theory
- A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations
- Scalable multiresolution algorithms for classical and quantum molecular dynamics simulations of nanosystems
- An Adaptive Multiscale Approach for Electronic Structure Methods
- Massively parallel linear-scaling algorithm in an ab initio local-orbital total-energy method
- Linear-scaling density-functional theory with tens of thousands of atoms: expanding the scope and scale of calculations with ONETEP
- Linear-scaling density-functional-theory calculations of electronic structure based on real-space grids: Design, analysis, and scalability test of parallel algorithms
- Alternating Anderson-Richardson method: an efficient alternative to preconditioned Krylov methods for large, sparse linear systems
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