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Central European Time (CET)
DAY 1 (9 November 2022)
DAY 1 (9 November 2022)
09:15 - 10:15 Lecture - Nicola Marzari “Electronic-structure methods for materials science, and Hubbard and Koopmans functionals for better energies and real spectra” [slides, video]
10:15 - 10:30 Coffee break
10:30 - 11:30 Invited lecture - Leeor Kronik "Electronic and optical spectra from optimally-tuned functionals: the importance of exact constraints" [slides, video]
11:30 - 12:15 Lecture - Andrea Ferretti "Quantum ESPRESSO and MaX: Materials Design towards the Exascale" [slides, video]
Marnik Bercx "Managing high-throughput workflows with AiiDA" [slides, video]
Kristjan Eimre "Materials Cloud and AiiDAlab" [slides, video]
12:15 - 13:15 Lunch
13:15 - 15:15 Hands-on - Nicola Colonna and Iurii Timrov “DFT in practice: From simple to advanced functionals (LDA, GGA, meta-GGA, hybrids)” [slides, video]
15:15 - 15:30 Coffee break
15:30 - 16:30 Lecture - Giovanni Pizzi “Maximally localized Wannier functions” [slides, video]
16:30 - 18:00 Hands-on - Antimo Marrazzo and Junfeng Qiao "Maximally localized Wannier functions using Wannier90" [slides slides, video]
DAY 2 (10 November 2022)
DAY 2 (10 November 2022)
09:00 - 10:00 Lecture - Matteo Cococcioni “DFT+U and DFT+U+V: Basic concepts and applications” [slides, video]
10:00 - 11:00 Lecture - Iurii Timrov “First-principles calculation of Hubbard parameters using linear-response theory” [slides, video]
11:00 - 11:15 Coffee break
11:15 - 11:45 Lecture - Martin Uhrin “Accelerating the calculation of Hubbard parameters using machine learning” [slides, video]
11:45 - 12:45 Hands-on - Iurii Timrov and Matteo Cococcioni “DFT+U and DFT+U+V: How does it work?” [slides, video]
12:45 - 13:45 Lunch
13:45 - 15:45 Hands-on - Iurii Timrov and Matteo Cococcioni “First-principles calculation of Hubbard parameters” [slides, video]
15:45 - 16:00 Coffee break
16:00 - 17:00 Lecture - Andrea Floris “Phonons and electron-phonon coupling using DFPT+U” [slides, video]
DAY 3 (11 November 2022)
DAY 3 (11 November 2022)
09:00 - 09:45 Lecture - Andrea Ferretti “Koopmans: Connection with the spectral potential” [slides, video]
09:45 - 10:30 Lecture - Edward Linscott “Koopmans functionals in practice: minimization, screening coefficients” [slides, video]
10:30 - 10:45 Coffee break
10:45 - 11:15 Lecture - Yannick Schubert “Accelerating the calculation of Koopmans screening parameters using machine learning” [slides, video]
11:15 - 12:30 Hands-on - Edward Linscott and Riccardo De Gennaro “Spectral properties of finite and extended systems using the Koopmans package” [slides, video]
12:30 - 13:30 Lunch
13:30 - 14:15 Lecture - Nicola Colonna “KCW: an implementation of Koopmans functionals based on density-functional perturbation theory” [slides, video]
14:15 - 15:45 Hands-on - Nicola Colonna and Edward Linscott “Spectral properties of finite and extended systems using the KCW code” [slides, video]
15:45 - 16:00 Coffee break
16:00 - 17:00 Invited lecture - Renata Wentzcovitch "Iron oxides and silicates at extreme conditions" [slides, video]
17:00 - 18:00 Invited lecture - Matteo Gatti "Design of auxiliary systems and connectors for spectroscopy" [slides, video]
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