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HPC and high-throughput materials modeling - ICTP, Trieste 2017

Advanced Workshop on High-Performance & High-Throughput Materials Simulations using Quantum ESPRESSO | (smr 3102), Trieste, January 16 - 31, 2017.

DFT fundamentals: from theory to practice WATCH
DFT fundamentals: from theory to practice
Prof. Stefano Baroni
Date: January 16, 2017
Description: Hohenberg-Kohn-Sham theory, variational principle, Hellman-Feynman theorem and energy derivatives.
Baroni notes
Implementation of DFT in QE WATCH
Implementation of DFT in QE
Dr. Ralph Gebauer
Date: January 16, 2017
Description: PPs, PWs, FFT, k-points.
Gebauer notes
Docker containers, compiling and running in a container
Docker containers, compiling and running in a container
Roberto Innocente
Date: January 16, 2017
Innocente notes (revised)
DFT hands on
DFT hands on
Prof. Paolo Giannozzi
Date: January 16, 2017
Description: Total energy scf calculations, optimizations, bands, dos, and post-processing; insulators vs metals (k-points); SCs: defects, isolated systems, surfaces.
Giannozzi notes Timrov laboratory session materials
Notable failure of approximate DFT and possible remedies. Koopmans, DFT+U WATCH
Notable failure of approximate DFT and possible remedies. Koopmans, DFT+U
Dr. Matteo Cococcioni
Date: January 17, 2017
Cococcioni notes (revised)
Notable failure of approximate DFT and possible remedies. Hybrids, vdW, ACFDT WATCH
Notable failure of approximate DFT and possible remedies. Hybrids, vdW, ACFDT
Dr. Nicola Colonna
Date: January 17, 2017
Colonna notes
Hands-on: advanced DFT functionals
Hands-on: advanced DFT functionals
Dr. Matteo Cococcioni , Dr. Nicola Colonna
Date: January 17, 2017
Cococcioni Adv DFT Functionals lab HPC HPC - Quick Guide
Basics of ab-initio Molecular Dynamics WATCH
Basics of ab-initio Molecular Dynamics
Prof. Sandro Scandolo
Date: January 18, 2017
Description: Dynamics on the Born-Oppenheimer surface, energy conservation, ensembles, thermostats and barostats.
Car-Parrinello Molecular Dynamics WATCH
Car-Parrinello Molecular Dynamics
Prof. Sandro Scandolo
Date: January 18, 2017
Description: Adiabaticity, metals, thermostats and barostats, correlation times and averages.
Linear Response, density-functional perturbation theory WATCH
Linear Response, density-functional perturbation theory
Prof. Andrea Dal Corso
Date: January 19, 2017
Dal Corso notes
Phonon calculations and thermodynamics WATCH
Phonon calculations and thermodynamics
Prof. Andrea Dal Corso
Date: January 19, 2017
Dal Corso notes
Hands-on: DFPT, Phonons Calculations and QHA
Hands-on: DFPT, Phonons Calculations and QHA
Prof. Andrea Dal Corso , Dr. Leyla Isaeva , Dr. Mauro Palumbo
Date: January 19, 2017
Dal Corso lab exercises Isaeva notes Palumbo notes
Vibrational & Magnetic Spectroscopies in QE: NMR and EPR WATCH
Vibrational & Magnetic Spectroscopies in QE: NMR and EPR
Dr. Davide Ceresoli
Date: January 20, 2017
Ceresoli notes
Vibrational & Magnetic Spectroscopies in QE: IR and RAMAN WATCH
Vibrational & Magnetic Spectroscopies in QE: IR and RAMAN
Dr. Lorenzo Paulatto
Date: January 20, 2017
Paulatto notes
Spectroscopies: Time-Dependent DFPT WATCH
Spectroscopies: Time-Dependent DFPT
Dr. Ralph Gebauer
Date: January 23, 2017
Gebauer notes
Spectroscopies: Many-Body Perturbation Theory WATCH
Spectroscopies: Many-Body Perturbation Theory
Dr. Andrea Ferretti
Date: January 23, 2017
Ferretti notes
Many-Body Perturbation Theory Using the Yambo code WATCH
Many-Body Perturbation Theory Using the Yambo code
Dr. Andrea Marini
Date: January 23, 2017
Yambo notes
Hands-on: Time-Dependent DFPT
Hands-on: Time-Dependent DFPT
Dr. Ralph Gebauer , Dr. Iurii Timrov
Date: January 23, 2017
Timrov notes
Hands-on: GW and MBPT calculations using QE and Yambo
Hands-on: GW and MBPT calculations using QE and Yambo
Dr. Andrea Marini
Date: January 23, 2017
Ferretti Marini lab notes
Solvent and Environment Effects: Continuum Models WATCH
Solvent and Environment Effects: Continuum Models
Dr. Oliviero Andreussi
Date: January 24, 2017
Andreussi notes (PDF)
Hands-on: Environment Effects (Solvation, Electrochemistry, PBC) via Continuum Models
Hands-on: Environment Effects (Solvation, Electrochemistry, PBC) via Continuum Models
Dr. Oliviero Andreussi , Dr. Iurii Timrov
Date: January 24, 2017
Andreussi handout
Introduction to AiiDA, the ADES model and the concept of provenance WATCH
Introduction to AiiDA, the ADES model and the concept of provenance
Dr. Giovanni Pizzi
Date: January 24, 2017
Pizzi notes
Hands-on: Running SCF Calculations in QE using AiiDA (based on AiiDA v0.7.1)
Hands-on: Running SCF Calculations in QE using AiiDA (based on AiiDA v0.7.1)
Dr. Giovanni Pizzi , Dr. Fernando Gargiulo , Dr. Sebastiaan Huber , Mr. Leonid Kahle , Mrs. Snehal Kumbhar
Date: January 24, 2017
AiiDA tutorial AiiDA tutorial (generic version) AiiDA tutorial VirtualBox file (OVA) Instructions for VirtualBox image
Advanced Molecular Dynamics. Thermostats, Barostats and Nuclear Quantum Effects WATCH
Advanced Molecular Dynamics. Thermostats, Barostats and Nuclear Quantum Effects
Prof. Michele Ceriotti
Date: January 26, 2017
Ceriotti notes
Hands-on: Advanced Molecular Dynamics using i-PI and QE
Hands-on: Advanced Molecular Dynamics using i-PI and QE
Prof. Michele Ceriotti , Dr. Riccardo Petraglia
Date: January 26, 2017
An Introduction to i-PI: handout
Levels & Hierarchy of Parallelism in QE WATCH
Levels & Hierarchy of Parallelism in QE
Prof. Stefano de Gironcoli , Prof. Paolo Giannozzi
Date: January 26, 2017
Evolution of Present and Future HPC Architectures WATCH
Evolution of Present and Future HPC Architectures
Dr. Carlo Cavazzoni
Date: January 27, 2017
Evolution of Parallel Programming Paradigms for Exascale Computing Platforms WATCH
Evolution of Parallel Programming Paradigms for Exascale Computing Platforms
Dr. Carlo Cavazzoni
Date: January 27, 2017