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MARVEL NCCR
High-Performance & High-Throughput Materials Simulations using Quantum ESPRESSO and AiiDA - ICTP Trieste, Jan 2017

The goal of the Workshop http://indico.ictp.it/event/7921/other-view?view=ictptimetable is to enable participating scientists to combine the most advanced approaches to quantum materials simulation with an in-depth understanding of modern parallel architectures. The intensive program offers theoretical and technical lectures, as well as demonstrations and dedicated hands-on sessions exploring the most relevant HPC resources for scientific production. Participants learn how to handle the research codes in the Quantum ESPRESSO more efficiently, and to handle the AiiDA framework to manage, store, share, and disseminate the workload. The partner Yambo code is also used to teach basic aspects of MBPT (GW and linear-response).

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    Stefano Baroni

    DFT fundamentals: from theory to practice.
    Hohenberg-Kohn-Sham theory; variational principle; Hellman-Feynman theorem and energy derivatives

    Watched 775 times.
    Public Published
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    Ralph Gebauer

    Implementation of DFT in QE
    PPs, PWs, FFT, k-points

    Watched 462 times.
    Public Published
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    Matteo Cococcioni

    Notable failure of approximate DFT and possible remedies. Koopmans, DFT+U

    Watched 278 times.
    Public Published
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    Nicola Colonna

    Notable failure of approximate DFT and possible remedies. Hybrids, vdW, ACFDT.

    Watched 50 times.
    Public Published
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    Sandro Scandolo

    Basics of ab-initio Molecular Dynamics
    Dynamics on the Born-Oppenheimer surface, energy conservation, ensembles, thermostats and barostats

    Watched 256 times.
    Public Published
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    Sandro Scandolo

    Car-Parrinello Molecular Dynamics
    Adiabaticity, metals, thermostats and barostats, correlation times and averages

    Watched 213 times.
    Public Published
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    Andrea Dal Corso

    Linear Response, density-functional perturbation theory

    Watched 262 times.
    Public Published
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    Andrea Dal Corso

    Phonon calculations and thermodynamics

    Watched 322 times.
    Public Published
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    Davide Ceresoli

    Vibrational & Magnetic Spectroscopies in QE
    NMR and EPR

    Watched 291 times.
    Public Published
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    Lorenzo Paulatto

    Vibrational & Magnetic Spectroscopies in QE
    IR and RAMAN

    Watched 279 times.
    Public Published
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    Ralph Gebauer

    Spectroscopies: Time-Dependent DFPT

    Watched 241 times.
    Public Published
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    Andrea Ferretti

    Spectroscopies: Many-Body Perturbation Theory

    Watched 271 times.
    Public Published
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    Andrea Marini

    Many-Body Perturbation Theory Using the Yambo code

    Watched 237 times.
    Public Published
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    Michele Ceriotti

    Advanced Molecular Dynamics.
    Thermostats, Barostats and Nuclear Quantum Effects

    Watched 205 times.
    Public Published
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    Oliviero Andreussi

    Solvent and Environment Effects: Continuum Models

    Watched 218 times.
    Public Published
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    Giovanni Pizzi

    Introduction to AiiDA, the ADES model and the concept of provenance

    Watched 203 times.
    Public Published
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    Stefano De Gironcoli, Paolo Giannozzi

    Levels & Hierrachy of Parallelism in QE

    Watched 209 times.
    Public Published
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    Carlo Cavazzoni

    Evolution of Present and Future HPC Architectures

    Watched 189 times.
    Public Published
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    Carlo Cavazzoni

    Evolution of Paralell Programming Paradigms for Exascale Computing Platforms

    Watched 193 times.
    Public Published