A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations
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Publication:710318
DOI10.1016/J.CPC.2007.08.014zbMATH Open1196.82137OpenAlexW2102677868MaRDI QIDQ710318FDOQ710318
Authors: Ken-Ichi Nomura, 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.2007.08.014
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Cites Work
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- Hybrid finite-element/molecular-dynamics/electronic-density-functional approach to materials simulations on parallel computers
- A numerical recipe for accurate image reconstruction from discrete orthogonal moments
- Exploiting multiple levels of parallelism in molecular dynamics based calculations via modern techniques and software paradigms on distributed memory computers
- Multi-scale Molecular Modeling of Chemical Reactivity
Cited In (8)
- Reactive molecular dynamics: numerical methods and algorithmic techniques
- Embedded divide-and-conquer algorithm on hierarchical real-space grids: parallel molecular dynamics simulation based on linear-scaling density functional theory
- Multifactorial global search algorithm in the problem of optimizing a reactive force field
- PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs
- Shift/collapse on neighbor list (SC-NBL): fast evaluation of dynamic many-body potentials in molecular dynamics simulations
- Hybrid finite-element/molecular-dynamics/electronic-density-functional approach to materials simulations on parallel computers
- A scalable \(O(N)\) algorithm for large-scale parallel first-principles molecular dynamics simulations
- Scalable I/O of large-scale molecular dynamics simulations: A data-compression algorithm
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