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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

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