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Advanced Quantum ESPRESSO tutorial - virtual 2022

Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response - Virtual tutorial, November 9-11, 2022

Welcome session WATCH
Welcome session
Matteo Cococcioni , Iurii Timrov
Date: November 9, 2022
Description: Opening remarks
slides
Electronic-structure methods for materials science, and Hubbard and Koopmans functionals for better energies and real spectra WATCH
Electronic-structure methods for materials science, and Hubbard and Koopmans functionals for better energies and real spectra
Nicola Marzari
Date: November 9, 2022
slides
Electronic and optical spectra from optimally-tuned functionals: the importance of exact constraints WATCH
Electronic and optical spectra from optimally-tuned functionals: the importance of exact constraints
Leoor Kronik
Date: November 9, 2022
slides
Managing high-throughput workflows with AiiDA WATCH
Managing high-throughput workflows with AiiDA
Marnik Bercx
Date: November 9, 2022
slides
Materials Cloud and AiiDAlab WATCH
Materials Cloud and AiiDAlab
Kristjan Eimre
Date: November 9, 2022
slides
Quantum ESPRESSO and MaX: Materials Design towards the Exascale WATCH
Quantum ESPRESSO and MaX: Materials Design towards the Exascale
Andrea Ferretti
Date: November 9, 2022
slides
Hands-on - DFT in practice: From simple to advanced functionals (LDA, GGA, meta-GGA, hybrids) WATCH
Hands-on - DFT in practice: From simple to advanced functionals (LDA, GGA, meta-GGA, hybrids)
Nicola Colonna , Iurii Timrov
Date: November 9, 2022
slides
Maximally localized Wannier functions WATCH
Maximally localized Wannier functions
Giovanni Pizzi
Date: November 9, 2022
slides
Hands-on - Maximally localized Wannier functions using Wannier90 WATCH
Hands-on - Maximally localized Wannier functions using Wannier90
Antimo Marrazzo , Junfeng Qiao
Date: November 9, 2022
Marrazzo slides Qiao notes
DFT+U and DFT+U+V: Basic concepts and applications WATCH
DFT+U and DFT+U+V: Basic concepts and applications
Matteo Cococcioni
Date: November 10, 2022
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: November 10, 2022
slides
Accelerating the calculation of Hubbard parameters using machine learning WATCH
Accelerating the calculation of Hubbard parameters using machine learning
Martin Uhrin
Date: November 10, 2022
slides
Hands-on - DFT+U and DFT+U+V: How does it work? WATCH
Hands-on - DFT+U and DFT+U+V: How does it work?
Iurii Timrov , Matteo Cococcioni
Date: November 10, 2022
slides
Hands-on - First-principles calculation of Hubbard parameters WATCH
Hands-on - First-principles calculation of Hubbard parameters
Iurii Timrov , Matteo Cococcioni
Date: November 10, 2022
Description: The slides of the previous talk are continued.
slides
Phonons and electron-phonon coupling using DFPT+U WATCH
Phonons and electron-phonon coupling using DFPT+U
Andrea Floris
Date: November 10, 2022
slides
Discussion WATCH
Discussion
Iurii Timrov , Matteo Cococcioni , Andrea Ferretti
Date: November 10, 2022
Koopmans: Connection with the spectral potential WATCH
Koopmans: Connection with the spectral potential
Andrea Ferretti
Date: November 11, 2022
slides
Koopmans functionals in practice: minimization, screening coefficients WATCH
Koopmans functionals in practice: minimization, screening coefficients
Edward Linscott
Date: November 11, 2022
slides
Accelerating the calculation of Koopmans screening parameters using machine learning WATCH
Accelerating the calculation of Koopmans screening parameters using machine learning
Yannick Schubert
Date: November 11, 2022
slides
Hands-on - Spectral properties of finite and extended systems using the Koopmans package WATCH
Hands-on - Spectral properties of finite and extended systems using the Koopmans package
Edward Linscott , Riccardo De Gennaro
Date: November 11, 2022
slides
KCW: an implementation of Koopmans functionals based on density-functional perturbation theory WATCH
KCW: an implementation of Koopmans functionals based on density-functional perturbation theory
Nicola Colonna
Date: November 11, 2022
slides
Hands-on - Spectral properties of finite and extended systems using the KCW code WATCH
Hands-on - Spectral properties of finite and extended systems using the KCW code
Nicola Colonna , Edward Linscott
Date: November 11, 2022
slides
Iron oxides and silicates at extreme conditions WATCH
Iron oxides and silicates at extreme conditions
Renata Wentzcovitch
Date: November 11, 2022
slides
Design of auxiliary systems and connectors for spectroscopy WATCH
Design of auxiliary systems and connectors for spectroscopy
Matteo Gatti
Date: November 11, 2022
slides
Concluding remarks WATCH
Concluding remarks
Nicola Colonna
Date: November 11, 2022
slides