Accession Number:



Computing Cluster For The Development Of Fast And Scalable Algorithms For Large Scale Real-Space Electronic Structure Calculations

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Technical Report,02 Jun 2018,28 May 2019

Corporate Author:

University of Michigan - Ann Arbor Ann Arbor United States

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The major goal of this proposal is to acquire a large memory computing cluster to support the development of fast, error-controllable, and scalable algorithms for large-scale real-space electronic structure calculations to understand and accurately predict a wide range of materials properties and phenomena relevant to the Army Research Office and the Department of Defense. The DoD-funded research areas to be supported by the acquisition include the development of fast and scalable algorithms for time dependent density functional theory calculations, and the development of computational methods for fast electronic structure calculations using tensor-structured techniques. The proposed acquisition will also aid the development of computational methods for real-space all-electron electronic structure calculations, as well as the development of a computational framework for large-scale materials simulations with quantum accuracy, which will tackle two significant approximations in electronic structure calculations, i.e., the pseudopotential approximation and approximations in modeling electron-electron correlations.

Subject Categories:

  • Computer Programming and Software
  • Physical Chemistry

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