Collections in Space MᴀX

Use collections to bring together multiple datasets and their associated files in an almost unlimited number of ways.

PWTK-2024: An Online Tutorial

The aim of the online PWTK-2024 tutorial is to teach participants how to use the PWTK scripting environment to effectively automate their Quantum ESPRESSO calculations by employing built-in workflows or creating their own. The tutorial will cover topics ranging from basic to more advanced scripting.

The tutorial consists of one hands-on session per day. Participants will use their laptops/desktops and will be given access to an HPC supercomputer to learn how to use PWTK on HPC machines.

Participants should have at least a basic knowledge of how to use Quantum ESPRESSO. Interested participants lacking Quantum ESPRESSO know-how can attempt to follow the first part of the online QE-2021 school before the PWTK-2024 tutorial.

6 0 101 0

MaX school: Materials and molecular modelling with QUANTUM ESPRESSO

The course encompasses a comprehensive curriculum designed to cover the primary features of the QUANTUM ESPRESSO code. The emphasis is on practical skill development. The course strikes a balance between theory and application, offering a hands-on learning experience. It caters to a beginner to intermediate level, aiming to equip participants with the fundamental knowledge and skills necessary for the effective utilization of QUANTUM ESPRESSO in their research and academic pursuits.

4 0 105 0

ML4MS Machine Learning Modalities for Material Science

A rooted knowledge and understanding of the material and its properties stems from a holistic perspective. Indeed, when discussing the properties of a newly engineered material, it is common to present:
a text-based description of the sequence of actions through which such material was obtained, listing key variables as scalars.
a characterization of its structure by means of advanced microscopy (e.g., 2D images, 3D tomographies, 4D spatio-temporal analysis) and spectroscopy (e.g., adsorption spectra, NMR spectra), also with the aid of atomistic and electronic structure simulations.
a list of key performance indicators, in the form of scalar variables (e.g. the mechanical properties of an alloy or the Seebeck coefficient of a thermoelectric) or a time-series (e.g., activity of a catalyst over time, the capacity of a battery over time).
a mechanistic discussion of the relationships that link structure-to-property, often through quantities extracted from electronic structure and atomistic scale simulations.

0 5 127 0

Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo

This workshop will gave a broad overview of important fundamental concepts for molecular and materials modelling on HPC, with a focus on three of the most modern codes for electronic structure calculations (QUANTUM ESPRESSO, Yambo and SIESTA).

5 0 114 0

PWTK-2024: An Online Tutorial

6 0 165 0

SIESTA school 2021

Playlist with some of the lectures of the online school "First-principles simulations of materials with SIESTA2 (28th June - 2nd July 2021). For the complete list of lectures (including some that are not part of this channel) please see the shared url

12 0 235 0

MᴀX Webinars

[ordering]manual[endordering]

6 0 280 0

AiiDA and Materials Cloud tutorials

This section contains a list of AiiDA and Materials Cloud tutorials. The most recent events are on top, while older events are at the bottom, which are kept for historical reasons.

The tutorials listed in this section are the ones for which videos were recorded. You can find the full list of tutorials (possibly with more recent events) at aiida-tutorials.readthedocs.io, together with the corresponding downloadable material. You can also check www.aiida.net for the latest news on tutorial events, or the Materials Cloud Youtube channel for more videos.

0 6 270 0

Quantum ESPRESSO schools

Video recordings and educational material from past schools on Quantum ESPRESSO.

0 4 295 0

Talks introducing FLEUR

Here you find a collection of talks used in the Online Hands-on tutorial 2021 to introduce FLEUR MaXR5.1. In most cases pdf-files of the transparencies are also provided.[ordering]manual[endordering]

22 0 247 0

Yambo School Rome 2023

The aim of this school is to equip students with the essential knowledge, practical skills and computational tools needed to tackle today’s novel and challenging problems in materials science and non-equilibrium physics. During the school the students will be introduced to many-body perturbation theory (MBPT) approaches, including advanced concepts, for modelling non-equilibrium phenomena from first principles. The main topics covered include the GW approximation for quasiparticle corrections and the Bethe-Salpeter Equation (BSE) for excitons, with a focus on recent developments in the YAMBO code. Furthermore, we will introduce the specific usage of the code in massively parallel environments equipped with modern accelerated video cards (GPUs).

0 4 235 0

Efficient materials modelling on HPC

Title: Efficient materials modelling on HPC with QUANTUM ESPRESSO, Yambo and BigDFT
Description: Nowadays, state-of-the-art electronic structure codes based on modern density functional theory (DFT) methods allow treating realistic molecular systems with a very high accuracy. However, due to the increased complexity of the codes, some extra skills are required from users in order to fully exploit their potential. This workshop will give a broad overview of important fundamental concepts for molecular and materials modelling on HPC, with a focus on three of the most modern codes for electronic structure calculations (QUANTUM ESPRESSO, Yambo and BigDFT).

4 0 299 0

PWTK-2024: An Online Tutorial

The aim of the online PWTK-2024 tutorial is to teach participants how to use the PWTK scripting environment to effectively automate their Quantum ESPRESSO calculations by employing built-in workflows or creating their own. The tutorial will cover topics ranging from basic to more advanced scripting.

The tutorial consists of one hands-on session per day. Participants will use their laptops/desktops and will be given access to an HPC supercomputer to learn how to use PWTK on HPC machines.

Participants should have at least a basic knowledge of how to use Quantum ESPRESSO. Interested participants lacking Quantum ESPRESSO know-how can attempt to follow the first part of the online QE-2021 school before the PWTK-2024 tutorial.
Jan 17, 2025
6 0

MaX school: Materials and molecular modelling with QUANTUM ESPRESSO

The course encompasses a comprehensive curriculum designed to cover the primary features of the QUANTUM ESPRESSO code. The emphasis is on practical skill development. The course strikes a balance between theory and application, offering a hands-on learning experience. It caters to a beginner to intermediate level, aiming to equip participants with the fundamental knowledge and skills necessary for the effective utilization of QUANTUM ESPRESSO in their research and academic pursuits.
Jan 17, 2025
4 0

ML4MS Machine Learning Modalities for Material Science

A rooted knowledge and understanding of the material and its properties stems from a holistic perspective. Indeed, when discussing the properties of a newly engineered material, it is common to present:
a text-based description of the sequence of actions through which such material was obtained, listing key variables as scalars.
a characterization of its structure by means of advanced microscopy (e.g., 2D images, 3D tomographies, 4D spatio-temporal analysis) and spectroscopy (e.g., adsorption spectra, NMR spectra), also with the aid of atomistic and electronic structure simulations.
a list of key performance indicators, in the form of scalar variables (e.g. the mechanical properties of an alloy or the Seebeck coefficient of a thermoelectric) or a time-series (e.g., activity of a catalyst over time, the capacity of a battery over time).
a mechanistic discussion of the relationships that link structure-to-property, often through quantities extracted from electronic structure and atomistic scale simulations.
Jan 17, 2025
0 5

Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo

This workshop will gave a broad overview of important fundamental concepts for molecular and materials modelling on HPC, with a focus on three of the most modern codes for electronic structure calculations (QUANTUM ESPRESSO, Yambo and SIESTA).
Jan 07, 2025
5 0

PWTK-2024: An Online Tutorial

The aim of the online PWTK-2024 tutorial is to teach participants how to use the PWTK scripting environment to effectively automate their Quantum ESPRESSO calculations by employing built-in workflows or creating their own. The tutorial will cover topics ranging from basic to more advanced scripting.

The tutorial consists of one hands-on session per day. Participants will use their laptops/desktops and will be given access to an HPC supercomputer to learn how to use PWTK on HPC machines.

Participants should have at least a basic knowledge of how to use Quantum ESPRESSO. Interested participants lacking Quantum ESPRESSO know-how can attempt to follow the first part of the online QE-2021 school before the PWTK-2024 tutorial.
Jun 28, 2024
6 0

SIESTA school 2021

Playlist with some of the lectures of the online school "First-principles simulations of materials with SIESTA2 (28th June - 2nd July 2021). For the complete list of lectures (including some that are not part of this channel) please see the shared url
Jan 14, 2024
12 0

MᴀX Webinars

[ordering]manual[endordering]
Jan 11, 2024
6 0

AiiDA and Materials Cloud tutorials

This section contains a list of AiiDA and Materials Cloud tutorials. The most recent events are on top, while older events are at the bottom, which are kept for historical reasons.

The tutorials listed in this section are the ones for which videos were recorded. You can find the full list of tutorials (possibly with more recent events) at aiida-tutorials.readthedocs.io, together with the corresponding downloadable material. You can also check www.aiida.net for the latest news on tutorial events, or the Materials Cloud Youtube channel for more videos.
Dec 12, 2023
0 6

Quantum ESPRESSO schools

Video recordings and educational material from past schools on Quantum ESPRESSO.
Nov 28, 2023
0 4

Talks introducing FLEUR

Here you find a collection of talks used in the Online Hands-on tutorial 2021 to introduce FLEUR MaXR5.1. In most cases pdf-files of the transparencies are also provided.[ordering]manual[endordering]
Nov 27, 2023
22 0

Yambo School Rome 2023

The aim of this school is to equip students with the essential knowledge, practical skills and computational tools needed to tackle today’s novel and challenging problems in materials science and non-equilibrium physics. During the school the students will be introduced to many-body perturbation theory (MBPT) approaches, including advanced concepts, for modelling non-equilibrium phenomena from first principles. The main topics covered include the GW approximation for quasiparticle corrections and the Bethe-Salpeter Equation (BSE) for excitons, with a focus on recent developments in the YAMBO code. Furthermore, we will introduce the specific usage of the code in massively parallel environments equipped with modern accelerated video cards (GPUs).
Sep 28, 2023
0 4

Efficient materials modelling on HPC

Title: Efficient materials modelling on HPC with QUANTUM ESPRESSO, Yambo and BigDFT
Description: Nowadays, state-of-the-art electronic structure codes based on modern density functional theory (DFT) methods allow treating realistic molecular systems with a very high accuracy. However, due to the increased complexity of the codes, some extra skills are required from users in order to fully exploit their potential. This workshop will give a broad overview of important fundamental concepts for molecular and materials modelling on HPC, with a focus on three of the most modern codes for electronic structure calculations (QUANTUM ESPRESSO, Yambo and BigDFT).
Jun 27, 2023
4 0