The school is aimed at students and researchers from different disciplines who already use, or plan to use, first-principles techniques to simulate properties of matter at the atomic scale. In particular, the school will focus on the SIESTA method. Participants will learn its essential theoretical foundations, and how to use the SIESTA code effectively. Pre- and post-processing tools will also be presented.

The format of the school (completely online) allows for a flexible offering of modules of different levels, from basic to advanced, so that participants can adapt their syllabus. In addition, the material prepared for the school will be integrated into the corpus of SIESTA documentation, which will remain available for continuous learning.

The deadline for applications is the 4th June 2021. The school is organized by our Emanuele Bosoni (ICMAB-CSIC, Spain), Antonio Cammarata (Czech Technical University in Prague, Czech Republic), José Mª Escartín (ICN2, Spain), our intersecters Alberto García (ICMAB-CSIC, Spain), Pablo Ordejón (ICN2, Spain), and Miguel Pruneda (ICN2, Spain), and by Zeila Zanolli (Utrecht University, Netherlands). This school is supported by CECAM and the MaX Centre of Excellence.

Information and registration at https://siesta-project.org/siesta/events/SIESTA_School-2021/.

The webinar is organized by the H2020 MAX project coordinated by Cnr Nano, with whom INTERSECT collaborates. The INTERSECT IM2D framework will integrated SIESTA and Quantum ESPRESSO materials modelling codes with models and modelling software for emerging devices (GinestraTM) via the SimPhony infrastructure, powered by the AiiDA workflow engine, and its data-on-demand capabilities and apps interface.

After a short introduction by Artacho, the webinar will focus on electronic-structure solvers in SIESTA by García, an overview of the TranSIESTA module for transport simulations by Ordejón (INTERSECT principal investigator with our ICN2 partner), performance and optimizations and new functionality in TransSIESTA by Papior, and user support in the SIESTA ecosystem by García-Mota.

This webinar is for scientists, researchers, and students in the wider areas of materials and molecular simulation who want to learn about the new features and performance enhancements of the code.

Registrations at https://us02web.zoom.us/webinar/register/WN_CQ449mVeQW-qwvBtbq2CDQ.
Info at http://max-centre.eu/webinar/new-developments-siesta-high-performance-materials-simulations.

Abstract: A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-1990s, SIESTA’s flexibility, efficiency, and free distribution have given advanced materials simulation capabilities to many groups worldwide. The core methodological scheme of SIESTA combines finite-support pseudo-atomic orbitals as basis sets, norm-conserving pseudopotentials, and a realspace grid for the representation of charge density and potentials and the computation of their associated matrix elements. Here, we describe the more recent implementations on top of that core scheme, which include full spin–orbit interaction, non-repeated and multiple-contact ballistic electron transport, density functional theory (DFT)+U and hybrid functionals, time-dependent DFT, novel reduced-scaling solvers, density-functional perturbation theory, efficient van der Waals non-local density functionals, and enhanced molecular-dynamics options. In addition, a substantial effort has been made in enhancing interoperability and interfacing with other codes and utilities, such as WANNIER90 and the second-principles modeling it can be used for, an AiiDA plugin for workflow automatization, interface to Lua for steering SIESTA runs, and various post-processing utilities. SIESTA has also been engaged in the Electronic Structure Library effort from its inception, which has allowed the sharing of various low-level libraries, as well as data standards and support for them, particularly the PSeudopotential Markup Language definition and library for transferable pseudopotentials, and the interface to the ELectronic Structure Infrastructure library of solvers. Code sharing is made easier by the new open-source licensing model of the program. This review also presents examples of application of the capabilities of the code, as well as a view of on-going and future developments.

SIESTA is a first-principles materials simulation program based on density-functional theory (DFT), and is is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. As you may already know, our Interoperable Material-to-Device simulation platform (IM2D) will integrate Quantum ESPRESSO and SIESTA, some of the most used open-source materials modelling codes, with models and modelling software for emerging devices (GinestraTM) via the SimPhony infrastructure for semantic interoperability and ontologies, powered by the AiiDA workflow engine, and its data-on-demand capabilities and apps interface.

Info & Download: https://doi.org/10.1063/5.0005077

Excerpt from the ICN2 report: “We have also started working on a new EU-funded Project, INTERSECT (http://intersect-project.eu/) focused on integrating materials simulation codes into an industry-class package for the design of electronic devices. INTERSECT leverages European leadership in materials’ modelling software and infrastructure to provide industry-ready integrated solutions that are fully compliant with a vision of semantic interoperability driven by standardized ontologies. The resulting IM2D framework —an interoperable material-to-device simulation platform— will integrate some of the most used open-source materials modelling codes (Quantum ESPRESSO and SIESTA) with models and modelling software for emerging devices (GinestraTM), via the SimPhony infrastructure for semantic interoperability and ontologies, powered by the AiiDA workflow engine, and its data-on-demand capabilities and apps interface. API-compliance with established standards will allow pipelines to and from public repositories, and embedding into the front-end of materials hubs, such as MarketPlace, while testing, validation, and standardization will take place together with the industrial partners”.

Download ICN2 report.

https://goo.gl/maps/prnvkwsQZtZ7P1Pr6

Dear Partners,
the next INTERSECT MEETING is planned for Thursday September 26 and Friday September 27, 2019 in Barcelona (ES).

Tentative agenda available
Thursday 26/09 – from 12.30 to 18.30
Friday 27/09 – from 9.00 to 13.00

Registration Form

Venue  

The Barcelona Institute of Science and Technology – BIST
Carrer del Comte d’Urgell 187
Building 12A (BIST)
Barcelona 08036
Location map

Where to stay 

HOTELS suggestion
There’s an overwhelming offer of hotels in Barcelona, but prices for those days are already high, so booking in advance is strongly advised. 

For any issue, please contact maria.bartolacelli@nano.cnr.i

A small report of the meeting is available on our partner ICN2 website: https://icn2.cat/en/news/4363-an-intersect-meeting-to-boost-disruptive-electronics