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Hybrid Functionals and DFT Algorithms

Self-interaction error, Hartree–Fock exchange, hybrid functionals (PBE0, B3LYP, HSE06), iterative diagonalization, density mixing, and the algorithmic machinery behind modern DFT codes

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What you'll unlock:

  • 1. The Band-Gap Problem and Why DFT Needs Help
  • 2. Hartree–Fock Exchange Recap
  • 3. Self-Interaction Error in DFT
  • 4. Hybrid Functionals: PBE0, B3LYP, HSE06
  • 5. Range-Separated Hybrids — HSE in Detail
  • 6. Iterative Diagonalization: Davidson and RMM-DIIS
  • 7. Density Mixing: Pulay, Broyden, and Kerker
  • 8. Direct Minimization and Preconditioning
  • 9. Computational Cost and Acceleration of Hybrid DFT
  • 10. Running Hybrid DFT in VASP
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