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SQDFT: Spectral Quadrature method for large-scale parallel O(N) Kohn-Sham calculations at high temperature.
Phanish Suryanarayana
Phanisri P. Pratapa
Abhiraj Sharma
John E. Pask
Published in:
Comput. Phys. Commun. (2018)
Keyphrases
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high accuracy
objective function
synthetic data
cost function
experimental evaluation
feature selection
preprocessing
significant improvement
parallel implementation
computational complexity
computational cost
detection method
mathematical model
basis functions
spectral analysis