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Context: DFT-Molecular Dynamics
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Classroom Contents
Generating Reference Data and Controlling Accuracy in DFT and Hybrid DFT Simulations
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- 1 Acknowledgements
- 2 Context: DFT-Molecular Dynamics
- 3 Improving DFT Accuracy: Jacob's Ladder
- 4 Improving DFT Accuracy (the Escher view)
- 5 First-Principles Molecular Dynamics
- 6 Solving the Kohn-Sham equations
- 7 All-electron atom
- 8 Pseudopotential: definition
- 9 Pseudopotentials: a recipe
- 10 Norm-conserving potentials
- 11 All-electron plane wave calculations (AEPW) • Qbox code 1.74.1 (GPL)
- 12 Diamond
- 13 Silicon (Z=14)
- 14 Reducing the cost of hybrid DFT: Using localized orbitals
- 15 Maximally localized Wannier functions
- 16 Truncation of Wannier functions
- 17 Recursive Subspace Bisection
- 18 Localization of orbitals in inhomogeneous systems
- 19 Truncation error due to bisection
- 20 PBEO MD simulations of water
- 21 Summary
