First-Principles Calculation of Hubbard Parameters Using Linear-Response Theory - Tutorial 2022

Learn about first-principles calculation of Hubbard parameters using linear-response theory in this advanced Quantum ESPRESSO tutorial video. Explore the DFT+Hubbard approach for removing self-interaction errors, understand the importance of choosing appropriate Hubbard parameters, and delve into linear-response theory using supercells. Discover the link between primitive unit cells and supercells, and compare conventional linear response with density functional perturbation theory (DFPT). Examine various Hubbard projectors and their significance in calculations. Study self-consistent workflows, Pulay forces, and the impact of Hubbard corrections on material properties such as voltages in Li-ion batteries, formation energies of oxygen vacancies in perovskites, and band gaps. Investigate the application of Hubbard corrections in high-throughput searches for novel materials and their effects on magnetism in -MnO2. Gain valuable insights into advanced quantum mechanical calculations for materials science and condensed matter physics.

First-principles calculation of Hubbard parameters using linear-response theory
DFT+Hubbard: accurate approach to remove self-interaction errors
Two (strongly-interconnected) key aspects of DFT+U(+V)
Which values for Hubbard parameters to use?
Hubbard parameters are not universal
Hubbard parameters from linear-response theory
Linear-response theory using supercells
Link between primitive unit cells and supercells
Linear-response theory: from supercells to primitive unit cells
Reference papers about DFPT for computing Hubbard parameters
Comparison of the "conventional" linear response and DFPT
The zoo of Hubbard projectors
On the importance of consistency between Hubbard parameters and projectors
Self-consistent workflow
Pulay (Hubbard) forces using orthogonalized atomic orbitals
Self-consistent Hubbard parameters
Voltages in Li-ion batteries
Formation energies of O vacancies in perovskites
Can Hubbard corrections improve band gaps?
High-throughput search of novel materials for H₂ production
Hubbard corrections and magnetism in -MnO2
Take-home messages