Explore advanced computational materials science methods through this comprehensive tutorial covering Hubbard and Koopmans functionals from linear response theory using Quantum ESPRESSO. Master electronic-structure methods for materials science, including DFT+U and DFT+U+V approaches, first-principles calculation of Hubbard parameters, and the implementation of Koopmans functionals for spectral properties analysis. Learn to manage high-throughput workflows with AiiDA, utilize Materials Cloud and AiiDAlab platforms, and apply maximally localized Wannier functions using Wannier90. Gain hands-on experience with density functional perturbation theory (DFPT+U) for phonons and electron-phonon coupling, accelerate calculations using machine learning approaches, and analyze spectral properties of both finite and extended systems using the KCW code. Discover applications in extreme conditions materials research, including iron oxides and silicates, while exploring the design of auxiliary systems and connectors for spectroscopy, all presented through lectures and practical sessions by leading experts in computational materials science.

Syllabus

QE tutorial 2022 - Welcome
QE tutorial 2022 - Electronic-structure methods for materials science - Nicola Marzari
QE tutorial 2022 - Electronic and optical spectra from optimally-tuned functionals - Leeor Kronik
QE tutorial 2022 - Managing high-throughput workflows with AiiDA - Marnik Bercx
QE tutorial 2022 - Materials Cloud and AiiDAlab - Kristjan Eimre
QE tutorial 2022 - Quantum ESPRESSO and MaX: Materials Design towards the Exascale - Andrea Ferretti
QE tutorial 2022 - Hands-on: DFT in practice - Nicola Colonna & Iurii Timrov
QE tutorial 2022 - Maximally localized Wannier functions - Giovanni Pizzi
QE tutorial 2022 - Hands-on: Maximally localized Wannier functions using Wannier90 - Marrazzo & Qiao
QE tutorial 2022 - DFT+U and DFT+U+V: Basic concepts and applications - Matteo Cococcioni
QE tutorial 2022 - First-principles calculation of Hubbard parameters - Iurii Timrov
QE tutorial 2022 - Accelerating the calculation of Hubbard parameters using ML - Martin Uhrin
QE tutorial 2022 - Hands-on: DFT+U and DFT+U+V: How does it work? - Iurii Timrov & Matteo Cococcioni
QE tutorial 2022 - Hands-on: First-principles calculation of Hubbard parameters
QE tutorial 2022 - Phonons and electron-phonon coupling using DFPT+U - Andrea Floris
QE tutorial 2022 - Day 2 discussion
QE tutorial 2022 - Koopmans: Connection with the spectral potential - Andrea Ferretti
QE tutorial 2022 - Koopmans functionals in practice - Edward Linscott
QE tutorial 2022 - Accelerating the calculation of Koopmans screening parameters using ML - Schubert
QE tutorial 2022 - Hands-on: Spectral properties of finite and extended systems
QE tutorial 2022 - KCW: an implementation of Koopmans functionals based on DFPT - Nicola Colonna
QE tutorial 2022 - Hands-on: Spectral properties of finite and extended systems using the KCW code
QE tutorial 2022 - Iron oxides and silicates at extreme conditions - Renata Wentzcovitch
QE tutorial 2022 - Design of auxiliary systems and connectors for spectroscopy - Matteo Gatti
QE tutorial 2022 - Concluding remarks