Electronic-Structure Methods for Materials Science - Advanced Quantum ESPRESSO Tutorial

Explore electronic-structure methods for materials science in this comprehensive tutorial lecture. Delve into advanced topics within the Quantum ESPRESSO framework, focusing on Hubbard and Koopmans functionals from linear response. Begin with an introduction to first-principle simulations and their role in discovering novel materials. Examine density functional theory, including its one-to-one correspondence and connection potential. Analyze the weaknesses of existing theories, particularly in dissociation scenarios. Study the Schrödinger equation and the concept of piecewise linearity. Investigate Harvard corrections, quantum chemistry approaches, and self-interaction issues. Address the linearity problem and explore hybrid methods. Conclude with a summary of key concepts and their implications for materials science research.