Program
DAY 1 (28 August 2023): Density Functional Theory
08:15 - 08:45 Registration
09:00 - 10:00 Lecture: Davide Ceresoli "Introduction to density-functional theory" (slides, video)
10:00 - 11:00 Lecture: Stefano de Gironcoli "Exchange-correlation functionals of DFT" (slides, video)
11:00 - 11:30 Coffee break
11:30 - 12:30 Lecture: Nicola Marzari "Maximally localized Wannier functions: theory and recent developments" (slides, video)
12:30 - 14:00 Lunch
14:00 - 16:00 Hands-on: Pietro Delugas, Guido Fratesi "DFT in practice"
16:00 - 16:30 Coffee break
16:30 - 17:30 Hands-on: Antimo Marrazzo "Wannier interpolation of band structures" (slides)
17:30 - 18:30 Invited lecture by Maria Hellgren "Novel correlation energy functionals within the ACFDT formalism" (abstract, slides)
DAY 2 (29 August 2023): Density Functional Perturbation Theory
09:00 - 10:00 Lecture: Paolo Giannozzi "Density-functional perturbation theory: Phonons" (slides, video)
10:00 - 11:00 Lecture: Samuel Poncé "Electron-phonon coupling from first-principles" (slides, video)
11:00 - 11:30 Coffee break
11:30 - 12:30 Lecture: Lorenzo Monacelli "Beyond harmonic phonons: Phase diagrams and phase transitions with quantum and thermal effects" (slides, video)
12:30 - 14:00 Lunch
14:00 - 15:00 Hands-on: Pietro Delugas "Phonons from DFPT"
15:00 - 16:00 Hands-on: Samuel Poncé "Electron-phonon coupling"
16:00 - 16:30 Coffee break (+ group photo)
16:30 - 17:30 Hands-on: Lorenzo Monacelli "Phonons in the anharmonic approximation"
17:30 - 18:30 Invited lecture by Matteo Calandra "A constrained density functional perturbation theory approach to ultrafast phase transition" (abstract)
20:00 - 22:30 Social dinner
DAY 3 (30 August 2023): Hubbard Functionals
09:00 - 09:45 Lecture: Matteo Cococcioni "DFT+U and DFT+U+V: Basic concepts and applications" (slides, video)
09:45 - 10:30 Lecture: Iurii Timrov "First-principles calculation of Hubbard parameters using linear-response theory" (slides, video)
10:30 - 11:00 Coffee break
11:00 - 11:45 Lecture: Tommaso Chiarotti "Dynamical extension of DFT+U: U(w)" (slides, video)
11:45 - 12:45 Invited lecture by Silvia Picozzi "Successes and failures of DFT+U in ferroic materials" (abstract, slides, video)
12:45 - 14:15 Lunch
14:15 - 15:45 Hands-on: Matteo Cococcioni, Iurii Timrov "DFT+U and DFT+U+V in practice"
15:45 - 16:15 Coffee break
16:15 - 17:30 Hands-on: Iurii Timrov, Matteo Cococcioni, "Calculation of Hubbard parameters using DFPT"
17:30 - 18:15 Lecture: Andrea Floris "Phonons and electron-phonon coupling using DFPT+U" (slides, video)
18:15 - 20:30 Poster session (Booklet Poster titles)
DAY 4 (31 August 2023): Koopmans Functionals
09:00 - 09:45 Lecture: Ismaila Dabo "Koopmans functionals: Basic concepts" (slides, video)
09:45 - 10:30 Lecture: Andrea Ferretti "Koopmans compliance: Towards a functional theory of the spectral density" (slides, video)
10:30 - 11:00 Coffee break
11:00 - 11:45 Lecture: Edward Linscott "Koopmans functionals in practice: minimisation, screening coefficients, automation, and more" (slides, video)
11:45 - 12:30 Lecture: Nicola Colonna "Koopmans spectral functionals: implementation in periodic boundary conditions" (slides, video)
12:30 - 14:00 Lunch
14:00 - 16:00 Hands-on: Edward Linscott, Marija Stojkovic "Spectral properties of finite and extended system with the koopmans package"
16:00 - 16:30 Coffee break
16:30 - 17:30 Hands-on: Nicola Colonna, Edward Linscott "Spectral properties of finite and extended system with the KCW code"
17:30 - 18:30 Invited lecture by Davide Sangalli "Ab initio many-body perturbation theory" (abstract, slides, video)
DAY 5 (1 September 2023): AiiDA, automation, workflows
09:00 - 10:00 Lecture: Christopher Sewell "Introduction to AiiDA" (slides)
10:00 - 11:00 Lecture: Lorenzo Bastonero "AiiDA-Vibroscopy: all-functional infrared and Raman spectra" (slides, video)
11:00 - 11:30 Coffee break
11:30 - 12:30 Invited lecture by Ivano Castelli "Computational Workflows for an Accelerated Design of Novel Materials and Interfaces" (abstract, slides, video)