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.