articleComputational Materials ScienceApr 18, 2011Closed access

A high-throughput infrastructure for density functional theory calculations

AJAnubhav JainGHGeoffroy HautierCMCharles MooreSPShyue Ping OngCCChristopher C. Fischer

Massachusetts Institute of Technology

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1,041
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Topics & keywords

Topics
Keywords
  • Scalability
  • Throughput
  • Density functional theory
  • Computer science
  • Computation
  • Scale (ratio)
  • Distributed computing
  • Computational science
UN Sustainable Development Goals
  • Industry, innovation and infrastructure
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