[QE-users] Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response

Tue Sep 20 20:52:40 CEST 2022

Hi Iurii,

Will the tutorial sessions also be recorded and published online?

Cheers,
Stephen

——
Stephen Weitzner, PhD
Staff Scientist
Quantum Simulations Group
Materials Science Division
Lawrence Livermore National Laboratory

From: users <users-bounces at lists.quantum-espresso.org> on behalf of Iurii TIMROV via users <users at lists.quantum-espresso.org>
Reply-To: Iurii TIMROV <iurii.timrov at epfl.ch>, Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Date: Tuesday, September 20, 2022 at 6:23 AM
To: "users at lists.quantum-espresso.org" <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response

Dear Quantum ESPRESSO community,

This is a reminder about the "Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response": https://sites.google.com/view/hubbard-koopmans<https://urldefense.us/v3/__https:/sites.google.com/view/hubbard-koopmans__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScopAEyCQ_Y$>

Dates: 9-11 November 2022
Format: Online
Registration is fee of charge
Deadline for applications: 1 October 2022
Goal: 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.
Program: 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.
Hands-on: We will use the Quantum Mobile. All participants need to install the Quantum Mobile prior to the tutorial in order to be admitted to the hands-on part. Moreover, the participants must be familiar with the Unix commands in order to be able to attend the hands-on. More information will follow when confirming your participation by email after October, 1st.
Keynote speakers:
Leoor Kronik<https://urldefense.us/v3/__https:/fhrc.huji.ac.il/people/leeor-kronik__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScop3gChB0c$> (Weizmann Institute of Science, Israel)
Renata Wentzcovitch<https://urldefense.us/v3/__https:/www.apam.columbia.edu/faculty/renata-wentzcovitch__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScopAo4VrBs$> (Columbia University, USA)
Matteo Gatti<https://urldefense.us/v3/__https:/etsf.polytechnique.fr/People/Matteo__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScopyvH3eRc$> (École Polytechnique, France)
Lecturers:
Nicola Marzari<https://urldefense.us/v3/__https:/people.epfl.ch/nicola.marzari__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScoptl25ykI$> (EPFL and PSI, Switzerland)
Giovanni Pizzi<https://urldefense.us/v3/__https:/people.epfl.ch/giovanni.pizzi__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScopv81iNZY$> (EPFL and PSI, Switzerland)
Edward Linscott<https://urldefense.us/v3/__https:/people.epfl.ch/edward.linscott__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScop4O46E0c$> (EPFL, Switzerland)
Iurii Timrov<https://urldefense.us/v3/__https:/people.epfl.ch/iurii.timrov__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScopObDp1FI$> (EPFL, Switzerland)
Nicola Colonna<https://urldefense.us/v3/__https:/www.psi.ch/en/lns/people/nicola-colonna__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScoppFa5tDw$> (PSI, Switzerland)
Andrea Floris<https://urldefense.us/v3/__https:/staff.lincoln.ac.uk/afloris__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScopYfC8K88$> (Lincoln University, UK)
Andrea Ferretti<https://urldefense.us/v3/__http:/max-centre.eu/andrea-ferretti-0__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScopWdkkPV8$> (CNR Modena, Italy)
Matteo Cococcioni<https://urldefense.us/v3/__https:/fisica.unipv.it/personale/Persona.php?ID=505__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScop95MfL88$> (University of Pavia, Italy)
Yours sincerely,
Iurii Timrov, Nicola Colonna, Matteo Cococcioni, and Andrea Ferretti

________________________________
From: Iurii TIMROV
Sent: Friday, July 29, 2022 11:02:37 AM
To: users at lists.quantum-espresso.org
Subject: Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response

Dear Quantum ESPRESSO community,

We are pleased to announce  the "Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response".

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<https://urldefense.us/v3/__https:/sites.google.com/view/hubbard-koopmans__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScopAEyCQ_Y$>

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<https://urldefense.us/v3/__https:/fhrc.huji.ac.il/people/leeor-kronik__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScop3gChB0c$> (Weizmann Institute of Science, Israel)

Renata Wentzcovitch<https://urldefense.us/v3/__https:/www.apam.columbia.edu/faculty/renata-wentzcovitch__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScopAo4VrBs$> (Columbia University, USA)

Matteo Gatti<https://urldefense.us/v3/__https:/etsf.polytechnique.fr/People/Matteo__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScopyvH3eRc$> (École Polytechnique, France)

Lecturers:

Nicola Marzari<https://urldefense.us/v3/__https:/people.epfl.ch/nicola.marzari__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScoptl25ykI$> (EPFL and PSI, Switzerland)

Giovanni Pizzi<https://urldefense.us/v3/__https:/people.epfl.ch/giovanni.pizzi__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScopv81iNZY$> (EPFL and PSI, Switzerland)

Edward Linscott<https://urldefense.us/v3/__https:/people.epfl.ch/edward.linscott__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScop4O46E0c$> (EPFL, Switzerland)

Iurii Timrov<https://urldefense.us/v3/__https:/people.epfl.ch/iurii.timrov__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScopObDp1FI$> (EPFL, Switzerland)

Nicola Colonna<https://urldefense.us/v3/__https:/www.psi.ch/en/lns/people/nicola-colonna__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScoppFa5tDw$> (PSI, Switzerland)

Andrea Floris<https://urldefense.us/v3/__https:/staff.lincoln.ac.uk/afloris__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScopYfC8K88$> (Lincoln University, UK)

Andrea Ferretti<https://urldefense.us/v3/__http:/max-centre.eu/andrea-ferretti-0__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScopWdkkPV8$> (CNR Modena, Italy)

Matteo Cococcioni<https://urldefense.us/v3/__https:/fisica.unipv.it/personale/Persona.php?ID=505__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScop95MfL88$> (University of Pavia, Italy)

Yours sincerely,

Iurii Timrov, Nicola Colonna, Matteo Cococcioni, and Andrea Ferretti

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