QE Tutorial 2022 - First-Principles Calculation of Hubbard Parameters

Dive into a comprehensive hands-on tutorial focused on first-principles calculation of Hubbard parameters, part of the Advanced Quantum ESPRESSO series. Explore topics such as chromium oxide, band structure analysis, occupancy matrices, and the practical implementation of Hubbard parameters. Examine the role of symmetry in calculations and learn how to perform ground state and band structure calculations using Density Functional Theory (DFT). Engage with exercises and questions throughout the tutorial to reinforce your understanding of concepts like MNCF bands and the application of Hubbard parameters in real-world scenarios. Gain valuable insights into advanced quantum mechanics and materials science over the course of this nearly two-hour session.

Intro
Chromium oxide
Band structure
Occupancy matrices
Results
In practice
Symmetry
Final summary
Exercise without U
Ground statement
MNCF bands
Questions
Band calculation
DFT calculation