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Advanced Quantum ESPRESSO school - Pavia 2023

Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response - University of Pavia, August 28 - September 1, 2023

Welcome session WATCH
Welcome session
Matteo Cococcioni
Date: August 28, 2023
slides
Introduction to density-functional theory WATCH
Introduction to density-functional theory
Davide Ceresoli
Date: August 28, 2023
slides
Exchange-correlation functionals of DFT WATCH
Exchange-correlation functionals of DFT
Stefano de Gironcoli
Date: August 28, 2023
slides
Maximally localized Wannier functions: theory and recent developments WATCH
Maximally localized Wannier functions: theory and recent developments
Nicola Marzari
Date: August 28, 2023
slides
Density-functional perturbation theory: Phonons WATCH
Density-functional perturbation theory: Phonons
Paolo Giannozzi
Date: August 29, 2023
slides
Electron-phonon coupling from first-principles WATCH
Electron-phonon coupling from first-principles
Samuel Poncé
Date: August 29, 2023
slides
Beyond harmonic phonons: Phase diagrams and phase transitions with quantum and thermal effects WATCH
Beyond harmonic phonons: Phase diagrams and phase transitions with quantum and thermal effects
Lorenzo Monacelli
Date: August 29, 2023
slides
DFT+U and DFT+U+V: Basic concepts and applications WATCH
DFT+U and DFT+U+V: Basic concepts and applications
Matteo Cococcioni
Date: August 30, 2023
slides
First-principles calculation of Hubbard parameters using linear-response theory WATCH
First-principles calculation of Hubbard parameters using linear-response theory
Iurii Timrov
Date: August 30, 2023
slides
Dynamical extension of DFT+U: U(w) WATCH
Dynamical extension of DFT+U: U(w)
Tommaso Chiarotti
Date: August 30, 2023
slides
Successes and failures of DFT+U in ferroic materials WATCH
Successes and failures of DFT+U in ferroic materials
Silvia Picozzi
Date: August 30, 2023
slides
Phonons and electron-phonon coupling using DFPT+U WATCH
Phonons and electron-phonon coupling using DFPT+U
Andrea Floris
Date: August 30, 2023
slides
Koopmans functionals: Basic concepts WATCH
Koopmans functionals: Basic concepts
Ismaila Dabo
Date: August 31, 2023
slides
Koopmans compliance: Towards a functional theory of the spectral density WATCH
Koopmans compliance: Towards a functional theory of the spectral density
Andrea Ferretti
Date: August 31, 2023
slides
Koopmans functionals in practice: minimisation, screening coefficients, automation, and more WATCH
Koopmans functionals in practice: minimisation, screening coefficients, automation, and more
Edward Linscott
Date: August 31, 2023
slides
Koopmans spectral functionals: implementation in periodic boundary conditions WATCH
Koopmans spectral functionals: implementation in periodic boundary conditions
Nicola Colonna
Date: August 31, 2023
slides
Ab initio many-body perturbation theory WATCH
Ab initio many-body perturbation theory
Davide Sangalli
Date: September 1, 2023
slides
AiiDA-Vibroscopy: all-functional infrared and Raman spectra WATCH
AiiDA-Vibroscopy: all-functional infrared and Raman spectra
Lorenzo Bastonero
Date: September 1, 2023
slides
Computational Workflows for an Accelerated Design of Novel Materials and Interfaces WATCH
Computational Workflows for an Accelerated Design of Novel Materials and Interfaces
Ivano Castelli
Date: September 1, 2023
slides
Concluding remarks WATCH
Concluding remarks
Matteo Cococcioni , Iurii Timrov
Date: September 1, 2023
slides