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An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory.

Bin GaoGuanghui HuYang KuangXin Liu
Published in: SIAM J. Sci. Comput. (2022)
Keyphrases
  • theoretical framework
  • main contribution
  • conceptual framework
  • general theory
  • data sets
  • computational model
  • theoretical foundation
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  • lightweight