Hands-on: DFT in Practice - Advanced Quantum ESPRESSO Tutorial - Lecture 2

Dive into an advanced Quantum ESPRESSO tutorial focusing on Hubbard and Koopmans functionals from linear response. Explore key concepts such as density functional theory (DFT), connection mapping, local density approximation, pseudopotentials, and band structures. Learn to perform calculations using PBE functionals, optimize cutoff energies, and analyze band gaps. Gain hands-on experience with Quantum Desktop, performing self-consistent field (SCF) calculations, and implementing parallelization techniques. Discover advanced simulation methods, including symmetry operations, hybrid functionals, and range separation. Master the art of postprocessing and plotting results, while understanding the intricacies of input files, prefixes, and nested loops. This comprehensive tutorial equips you with practical skills to conduct sophisticated quantum mechanical simulations and interpret their outcomes.

Introduction
Overview
Connection mapping
Local density approximation
Connection equation
Pseudopotential
Pseudo Absolute
PBE band structure
Cutoff energy
Band Gap
Brilliant Zone
Quantum Desktop
SFF calculation
Parallelization
Absolute potential
Symmetry operation
Output file
Advanced calculation
Simulation
Keypoints
Postprocessing
Plotting
Outcome
Results
Bandgap
Hybrid
Range separation
Plane waves
Input file
PB0 functional
converging
calculation
Prefix
Selfconsistency
Nest Loop