Corpus ID: 216080724

A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K

@article{Lass2020ASM,
  title={A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K},
  author={Michael Lass and Robert R. Schade and Thomas D. Kuhne and Christian Plessl},
  journal={ArXiv},
  year={2020},
  volume={abs/2004.10811}
}
  • Michael Lass, Robert R. Schade, +1 author Christian Plessl
  • Published 2020
  • Physics, Computer Science, Mathematics
  • ArXiv
  • Electronic structure calculations based on density-functional theory (DFT) represent a significant part of today's HPC workloads and pose high demands on high-performance computing resources. To perform these quantum-mechanical DFT calculations on complex large-scale systems, so-called linear scaling methods instead of conventional cubic scaling methods are required. In this work, we take up the idea of the submatrix method and apply it to the DFT computations in the software package CP2K… CONTINUE READING

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