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Advanced Quantum ESPRESSO tutorial: Hubbard and ... (No replies)
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Dates: 9-11 November 2022
Format: Online
Registration fee: 0 (free of charge)
Deadline for applications: 1 October 2022
Website of the event: https://sites.google.com/view/hubbard-koopmans
The goal of this tutorial is to introduce PhD students, postdocs, and junior scientists to the use of advanced functionals aimed at modeling complex materials, such as the extended Hubbard and Koopmans functionals. By eliminating self-interaction errors and restoring total energy piecewise linearity, these advances broaden the scope of DFT by either improving the ground-state description of transition-metal and rare-earth compounds or by giving access to accurate spectral properties (like fundamental band gaps and band structures). Their actual implementation also takes advantage of linear-response theory through the self-consistent incarnation contained in density-functional perturbation theory. The first day of the tutorial will be devoted to an introduction to fundamental aspects of DFT using local and semi-local functionals, its application to materials science and physics, and its limitations. In the next 2 days, the tutorial will cover the theoretical framework of Hubbard and Koopmans functionals (the main topic of this event) and their applications to representative case studies. The reference computational platform of the tutorial will be Quantum ESPRESSO, a widely used open-source electronic-structure software, which implements both extended Hubbard and Koopmans functionals.
If attending the Psi-k conference in Lausanne, feel free to come and see us at the MARVEL and MaX booths to learn more about the virtual tutorial and the codes involved.
Keynote speakers:
Leoor Kronik (Weizmann Institute of Science, Israel)
Renata Wentzcovitch (Columbia University, USA)
Matteo Gatti (École Polytechnique, France)
Lecturers:
Nicola Marzari (EPFL and PSI, Switzerland)
Giovanni Pizzi (EPFL and PSI, Switzerland)
Edward Linscott (EPFL, Switzerland)
Iurii Timrov (EPFL, Switzerland)
Nicola Colonna (PSI, Switzerland)
Andrea Floris (Lincoln University, UK)
Andrea Ferretti (CNR Modena, Italy)
Matteo Cococcioni (University of Pavia, Italy)
Yours sincerely,
Iurii Timrov, Nicola Colonna, Matteo Cococcioni, and Andrea Ferretti