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