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QE school 2023 - 3.2 First-principles calculation of Hubbard parameters using linear-response theory
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Advanced Quantum ESPRESSO School - Hubbard and Koopmans Functionals from Linear Response 2023
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- 1 QE school 2023 - 1.1 Welcome
- 2 QE school 2023 - 1.2 Introduction to density-functional theory
- 3 QE school 2023 - 1.3 Exchange-correlation functionals of DFT
- 4 QE school 2023 - 1.4 Maximally localized Wannier functions: theory and recent developments
- 5 QE school 2023 - 2.1 Density-functional perturbation theory: Phonons
- 6 QE school 2023 - 2.2 Electron-phonon coupling from first-principles
- 7 QE school 2023 - 2.3 Beyond harmonic phonons: Phase diagrams and phase transitions
- 8 QE school 2023 - 3.1 DFT+U and DFT+U+V: Basic concepts and applications
- 9 QE school 2023 - 3.2 First-principles calculation of Hubbard parameters using linear-response theory
- 10 QE school 2023 - 3.3 Dynamical extension of DFT+U: U(w)
- 11 QE school 2023 - 3.4 Successes and failures of DFT+U in ferroic materials
- 12 QE school 2023 - 3.5 Phonons and electron-phonon coupling using DFPT+U
- 13 QE school 2023 - 4.1 Koopmans functionals: Basic concepts
- 14 QE school 2023 - 4.2 Koopmans compliance: Towards a functional theory of the spectral density
- 15 QE school 2023 - 4.3 Koopmans functionals in practice: minimisation, screening coefficients, ...
- 16 QE school 2023 - 4.4 Koopmans spectral functionals: implementation in periodic boundary conditions
- 17 QE school 2023 - 4.5 Ab initio many-body perturbation theory
- 18 QE school 2023 - 5.2 AiiDA-Vibroscopy: all-functional infrared and Raman spectra
- 19 QE school 2023 - 5.3 Computational Workflows for an Accelerated Design of Novel Materials
- 20 QE school 2023 - 5.4 Concluding remarks
