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Error is the deviation of the obtained result from the true, expected value or the estimated central value. Errors are expressed in absolute or relative terms.
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Schottky defects arise when some lattice points in a crystal, such as those in NaCl, remain unoccupied, creating lattice vacancies without disturbing the overall electrical neutrality of the crystal. This defect is common in ionic crystals where the positive and negative ions are similar in size, as seen in sodium chloride and cesium chloride. The presence of Schottky defects enables the crystal to conduct electricity to a small extent through an ionic mechanism. Electric fields cause nearby...
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A perfect crystal, in theory, has a uniform structure with the same unit cell and lattice points throughout. However, any deviation from this periodic arrangement is known as an imperfection or defect. These defects can be categorized into three types: point, line, and plane defects.Point defects occur when there is a deviation from the ideal due to missing atoms, displaced atoms, or additional atoms. These imperfections might occur due to imperfect packing during crystallization or because of...
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Non-stoichiometric defects refer to a type of defect in the crystal structure of a compound where the ratio of its constituent elements deviates from the ideal stoichiometric ratio. There are two main types of non-stoichiometric defects: metal excess defects and metal deficiency defects.Metal excess defects occur when there is a slight surplus of metal ions than what is required by the stoichiometric ratio of the compound. For example, heating a sodium chloride crystal in sodium vapor results...
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A Case for Soft Error Detection and Correction in Computational Chemistry.

Hubertus J J van Dam1, Abhinav Vishnu1, Wibe A de Jong1

  • 1Pacific Northwest National Laboratory , 902 Battelle Boulevard, Richland, Washington 99354-1793, United States.

Journal of Chemical Theory and Computation
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High-performance computing

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Area of Science:

  • Computational science
  • High-performance computing (HPC)
  • Error analysis

Background:

  • Modern high-performance computing (HPC) platforms utilize millions of cores, increasing the likelihood of hardware faults.
  • Soft errors, causing silent data corruption, are a significant concern in large-scale computations.

Purpose of the Study:

  • To investigate the impact of soft errors on optimization algorithms.
  • To evaluate the resilience of optimization algorithms, specifically Hartree-Fock, to hardware faults.

Main Methods:

  • Simulated soft errors of varying magnitudes on optimization algorithms.
  • Proposed and evaluated error detection and correction mechanisms for different data structures.

Main Results:

  • Optimization algorithms show resilience to small-magnitude soft errors but are vulnerable to large-magnitude errors.
  • Error detection and correction mechanisms successfully corrected over 95% of soft errors.
  • The proposed mechanisms introduced only moderate increases in computational cost.

Conclusions:

  • Soft errors pose a threat to the accuracy of optimization algorithms in HPC environments.
  • Effective error detection and correction strategies can mitigate the impact of soft errors.
  • The developed mechanisms offer a practical solution for enhancing the reliability of scientific computations.