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First-Principles Calculation of Hubbard Parameters Using Linear-Response Theory - Tutorial 2022
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- 1 First-principles calculation of Hubbard parameters using linear-response theory
- 2 DFT+Hubbard: accurate approach to remove self-interaction errors
- 3 Two (strongly-interconnected) key aspects of DFT+U(+V)
- 4 Which values for Hubbard parameters to use?
- 5 Hubbard parameters are not universal
- 6 Hubbard parameters from linear-response theory
- 7 Linear-response theory using supercells
- 8 Link between primitive unit cells and supercells
- 9 Linear-response theory: from supercells to primitive unit cells
- 10 Reference papers about DFPT for computing Hubbard parameters
- 11 Comparison of the "conventional" linear response and DFPT
- 12 The zoo of Hubbard projectors
- 13 On the importance of consistency between Hubbard parameters and projectors
- 14 Self-consistent workflow
- 15 Pulay (Hubbard) forces using orthogonalized atomic orbitals
- 16 Self-consistent Hubbard parameters
- 17 Voltages in Li-ion batteries
- 18 Formation energies of O vacancies in perovskites
- 19 Can Hubbard corrections improve band gaps?
- 20 High-throughput search of novel materials for H₂ production
- 21 Hubbard corrections and magnetism in -MnO2
- 22 Take-home messages
