Fast, Accurate and Large-Scale Ab-Initio Calculations for Materials Modeling

Fast, Accurate and Large-Scale Ab-Initio Calculations for Materials Modeling

Institute for Pure & Applied Mathematics (IPAM) via YouTube Direct link

DFT Fe vs Quantum Espresso

17 of 21

17 of 21

DFT Fe vs Quantum Espresso

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Fast, Accurate and Large-Scale Ab-Initio Calculations for Materials Modeling

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  1. 1 Introduction
  2. 2 Short Injury Equation
  3. 3 Electron Density
  4. 4 Citation Map
  5. 5 DFT Codes
  6. 6 Why Largescale Calculations
  7. 7 Finite Element Basis
  8. 8 Higher Order Finite Elements
  9. 9 Spatial Adaptivity
  10. 10 Nonorthogonal Basis
  11. 11 Spectral Finite Elements
  12. 12 Shabisha Filtering
  13. 13 Performance
  14. 14 Orthogonalization
  15. 15 Orthogonalization benchmark
  16. 16 Mixed precision errors
  17. 17 DFT Fe vs Quantum Espresso
  18. 18 DFT Fe Code
  19. 19 Broad Framework
  20. 20 PDA constraint optimization
  21. 21 Metrics of Errors

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