MᴀX

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.

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.

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.

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).

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 https://siesta-project.org/siesta/events/SIESTA_School-2021/Lectures.html[order][{"id":"65a405cfe4b08f2db4342ac2","name":"Some internals of the SIESTA method (part 1)","description":"","created":"Sun Jan 14 16:03:27 UTC 2024","thumbnail":"65a407b1e4b08f2db4342b95","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62a88721e4b0cc21d431faaf"],"resource_type":"dataset"},{"id":"65a40610e4b08f2db4342ad4","name":"Some internals of the SIESTA method (part 2)","description":"","created":"Sun Jan 14 16:04:32 UTC 2024","thumbnail":"65a4094ce4b08f2db4342bf6","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62a88721e4b0cc21d431faaf"],"resource_type":"dataset"},{"id":"65a40619e4b08f2db4342ae0","name":"The pseudopotential concept","description":"","created":"Sun Jan 14 16:04:41 UTC 2024","thumbnail":"65a412eee4b08f2db4342d63","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62a88721e4b0cc21d431faaf"],"resource_type":"dataset"},{"id":"65a40635e4b08f2db4342af1","name":"Basis sets for SIESTA: I. Non-orthogonal representations and LCAO","description":"","created":"Sun Jan 14 16:05:09 UTC 2024","thumbnail":"65a40a8fe4b08f2db4342c48","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62a88721e4b0cc21d431faaf"],"resource_type":"dataset"},{"id":"65a4063ce4b08f2db4342af9","name":"Basis sets for SIESTA: II. Finite support numerical bases used in SIESTA","description":"","created":"Sun Jan 14 16:05:16 UTC 2024","thumbnail":"65a40c15e4b08f2db4342c9f","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62a88721e4b0cc21d431faaf"],"resource_type":"dataset"},{"id":"65a40649e4b08f2db4342b00","name":"SIESTA postprocessing: an overview","description":"","created":"Sun Jan 14 16:05:29 UTC 2024","thumbnail":"65a41802e4b08f2db4342e95","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62a88721e4b0cc21d431faaf"],"resource_type":"dataset"},{"id":"65a40658e4b08f2db4342b0f","name":"Post-processing tools for SIESTA crystal structure, vibrations and grid properties","description":"","created":"Sun Jan 14 16:05:44 UTC 2024","thumbnail":"65a41c58e4b08f2db4342f69","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62a88721e4b0cc21d431faaf"],"resource_type":"dataset"},{"id":"65a40664e4b08f2db4342b18","name":"Post-processing tools for analysis of lattice dynamics following SIESTA+Vibra calculation","description":"","created":"Sun Jan 14 16:05:56 UTC 2024","thumbnail":"65a41646e4b08f2db4342e26","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62a88721e4b0cc21d431faaf"],"resource_type":"dataset"},{"id":"65a4066de4b08f2db4342b28","name":"Spin-Orbit Coupling","description":"","created":"Sun Jan 14 16:06:05 UTC 2024","thumbnail":null,"authorId":"649ad15af7aa6e15fad92ed5","spaces":["62a88721e4b0cc21d431faaf"],"resource_type":"dataset"},{"id":"65a40681e4b08f2db4342b2f","name":"Introduction to TDDFT","description":"","created":"Sun Jan 14 16:06:25 UTC 2024","thumbnail":"65a41a43e4b08f2db4342efc","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62a88721e4b0cc21d431faaf"],"resource_type":"dataset"},{"id":"65a4068be4b08f2db4342b38","name":"The AiiDA-SIESTA plugin","description":"","created":"Sun Jan 14 16:06:35 UTC 2024","thumbnail":"65a4146ae4b08f2db4342dc6","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62a88721e4b0cc21d431faaf"],"resource_type":"dataset"}][endorder]

MᴀX Webinars

AiiDA and Materials Cloud tutorials

This section contains a list of AiiDA and Materials Cloud tutorials.

Quantum ESPRESSO schools

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

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.