Advancing a distributed multi-scale computing framework for large-scale high-throughput discovery in materials science.

@article{Knap2015AdvancingAD,
  title={Advancing a distributed multi-scale computing framework for large-scale high-throughput discovery in materials science.},
  author={Jaroslaw Knap and Carrie E Spear and Oleg Borodin and Kenneth W. Leiter},
  journal={Nanotechnology},
  year={2015},
  volume={26 43},
  pages={434004}
}
We describe the development of a large-scale high-throughput application for discovery in materials science. Our point of departure is a computational framework for distributed multi-scale computation. We augment the original framework with a specialized module whose role is to route evaluation requests needed by the high-throughput application to a collection of available computational resources. We evaluate the feasibility and performance of the resulting high-throughput computational… CONTINUE READING

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