On Monday 21st June SIESTA released the first seven lectures, with a total duration of 2h. On Thursday 24rd June it released lectures 8 to 12, with a total duration of 1h15min. These lectures introduce a range of postprocessing tools, as well as some intermediate/advanced functionalities that may be of interest to all the students. More lectures will be released during the week!

SIESTA is one of the open-source materials modelling codes integrated in our INTERSECT IM2D framework – interoperable material-to-device simulation platform.

The full list of lectures is available at https://siesta-project.org/siesta/events/SIESTA_School-2021/Lectures.html.

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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 advanced school will focus on the field of theoretical condensed matter electronic transport exploiting the non-equilibrium Green’s function approach. In particular, recent advances in transport theory will be presented in the form of lectures and hands-on sessions on hot topics in the field. The teachers will present novel methods used for materials research modelling. Participants will learn the advanced features of SIESTA , such as the calculations of non-equilibrium properties using the TranSIESTA/TBtrans approach and the python framework SISL.

SIESTA is one of the open-source materials modelling codes integrated in our IM2D framework – an interoperable material-to-device simulation platform. To stay up-to-date with our project development, read our latest newsletter, and subscribe!

For more information about the advanced school, visit https://www.cecam.org/workshop-details/4

Abstract: INTERSECT is conceived to provide new instruments and services to the community of materials and device modeling in the form of data, codes, expertise and interoperable solutions for the development of disruptive electronics. To this end, INTERSECT aims at establishing a high-level informatics infrastructure to manage the data produced by the Interoperable Materials-To-Device (IM2D) simulation box through the interconnection of three main engine codes: Quantum ESPRESSO (QE) and SIESTA, both being software tools for quantum mechanical modeling of materials, and Ginestra^TM, for atomistic and continuum modeling of electronic devices. IM2D combines these tools to achieve a predictive level of accuracy for the performance of the actual device from first-principles quantum mechanical simulations. The AiiDA and SimPhoNy softwares are at the core of such interoperability Hub (iHub). The former is a Python infrastructure supporting different codes through plugins for automated design and implementation of complex workflows and task tracking, while capable to store the full provenance of each object in a tailored database. The latter is a Python-framework offering semantic interoperability to third party tools, such as simulation-, data-storage- and data-transformation-backends. Ontology domains in common Resource Description Framework (RDF)-formats can be installed in the core component (osp-core), so that their entities can be instantiated on a script-basis, interconnected among each other and deliver information to syntactic data structures through osp-wrappers. The connection to public repositories and to a repository of repositories (a catalogue) is handled by a gateway to the Application Programming Interface (API) known as OPTIMADE, briefly described in the present deliverable.

Within this multilevel computational framework, data and data pipeline are of paramount relevance. Most relevant definitions, formats and data schema implemented within the INTERSECT project have been described in the First Data Management Plan (FDMP), Deliverable D4.2, submitted at M7 (July 2019). The present deliverable focuses on updates and new implementations not included in the first report. In the following, we first describe the aspects related to the access of data from public repositories by means of the OPTIMADE API gateway-client though AiiDA. Furthermore, the details of interfacing SimPhoNy and Ginestra^TM have been worked out more in detail in order to semantically enrich the IM2D toolbox. By differentiating the workflow parameters into multiple degrees of difficulty, the intersection will also provide features for upscaling the Ginestra^TM– Graphical User Interface (GUI) in terms of higher flexibility and usability for operators with varying scientific background. Finally, we briefly describe the recent actions adopted to assure the security of data and code sources in the development of the IM2D code.

Info & Download: F. Aquilante, et al. (2021): Data Management Plan Assessment and Revision. D4.6 of the H2020 project INTERSECT (final version as of 29/01/2021). EC grant agreement no: 814487, CNR, Modena, Italy.

Find all the INTERSECT deliverables developed so far in our Report page, and subscribe to our newsletter to keep up-to-date with our project activities!

Abstract: The INTERSECT project is developing an industry-ready integrated, standardized, interoperable software platform called Interoperable Materials to Device (IM2D). IM2D aims at integrating some of the most used open-source materials modelling codes, Quantum ESPRESSO (QE) and SIESTA, with models and modelling software for emerging devices (Ginestra^TM) via the SimPhony infrastructure for semantic interoperability and ontologies, powered by the AiiDA workflow engine, and its data-on-demand capabilities and apps interface.

The scope of this Deliverable is to show the progress on the interoperability Hub (iHub) of IM2D platform. The iHub provides European Materials Modelling Ontology (EMMO) compliant standardized rich metadata that enable a seamless communication and integration between the different components of the IM2D platform and other external repositories and marketplaces.
Through the iHub, IM2D platform is able to connect the device level simulation to the material modelling supporting both the material-to-device and the device-to-material workflows (Fig. 1). In the case of the material-to-device mode, iHub converts the requests for material/defect data needed for device simulations into requirements for materials’ properties that are either stored or needed to be calculated by the material modeling codes (QE, SIESTA).
In the case of the device-to-material mode, the defect/material data (e.g. band-gap, defect thermal ionization energy) extracted from the simulation of electrical device characteristics will be fed into the material modelling (both codes and database) in order to identify the material atomic structure (e.g. phase) and defect characteristics. For each workflow in D1.1, we hereby identify specific classes of use stories and application cases.
Through the iHub data exchange to/from databases and processes, workflows (explained in D2.3) will be actuated, depending on the specific Ginestra^TM requests and through the syntactic interconnection to AiiDA.

Info & Download: Rosati C. et al., (2021): Interoperable Material-to-Device simulation box for disruptive electronics. Deliverable D2.4 of the H2020 project INTERSECT (final version as of 29/01/2021). EC grant agreement no: 814487, EPFL, Lausanne, Switzerland.

Find all the INTERSECT deliverables developed so far in our Report page, and subscribe to our newsletter to keep up-to-date with our project activities!

Abstract: At the core of the INTERSECT project is the Interoperable Material to Device (IM2D) simulation box for the on-demand calculation of materials properties. The syntactic infrastructure for such capability is provided by AiiDA through the availability of optimized workflows.
In this document, that updates and complements the content of deliverable D2.2 (M13), we present the AiiDA workflows for materials properties implemented as part of INTERSECT with particular focus on the features designated to provide more advanced materials properties.

AiiDA infrastructure manages the data pipeline and process workflows; Quantum ESPRESSO (QE) and SIESTA are the Density Functional Theory (DFT) engines used for the actual calculation of the materials properties. The list of implemented materials on demand includes: total energy, energy band structure, energy band gap, effective mass, dielectric function, (charged) defect formation energy, and NEB. Other advanced properties will be implemented and discussed in Deliverable D2.7 due at M37.

Within the INTERSECT project, the implemented materials on demand are made available to the GINESTRA^TM code, through AiiDA ginestra plugin (see also D2.1 and D2.4) to upscale the device-oriented GINESTRA^TM code to advanced materials properties (materials-to-device and device-to-materials interoperable pathways).

Info & Download: F. J. Dos Santos, et al. (2021): QE and SIESTA workflows for advanced materials parameters (Task 2.1.3-5). Part 1, Deliverable D2.3 of the H2020 project INTERSECT (final version as of 29/01/2021). EC grant agreement no: 814487, EPFL, Lausanne, Switzerland

Find all the INTERSECT deliverables developed so far in our Report page, and subscribe to our newsletter to keep up-to-date with our project activities!

F. J. Dos Santos, et al. (2021): QE and SIESTA workflows for advanced materials parameters (Task 2.1.3-5). Part 1, Deliverable D2.3 of the H2020 project INTERSECT (final version as of 29/01/2021). EC grant agreement no: 814487, EPFL, Lausanne, Switzerland. Download.

Rosati C. et al., (2021): Interoperable Material-to-Device simulation box for disruptive electronics. Deliverable D2.4 of the H2020 project INTERSECT (final version as of 29/01/2021). EC grant agreement no: 814487, EPFL, Lausanne, Switzerland. Download.

F. Aquilante, et al. (2021): Data Management Plan Assessment and Revision D4.6 of the H2020 project INTERSECT (final version as of 29/01/2021). EC grant agreement no: 814487, CNR, Modena, Italy. Download.

All project deliverables, MM6+1, M12+1 and M18+1 included, are available in our report section.

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:  INTERSECT project is developing an industry-ready integrated, standardized, interoperable software platform called Interoperable Materials to Device (IM2D). IM2D will integrate some of the most used open-source materials modelling codes, Quantum ESPRESSO (QE) 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.
The scope of Deliverable 3.3 and the Task 3.5 is to evaluate the IM2D box effectiveness during the project enabling the continuous improvement of the platform. This document considers the adoption of the ISO 9126 model for selecting a subset of quality criteria, called Figure of Merit (FOM), appropriate for IM2D user evaluation. A User Survey has been created to collect user feedback. Since IM2D is still in its initial development stage, not all ISO 9126 criteria may be applied yet, and only partial evaluation tests can be actually carried out. Rather, the identification of such self-evaluation criteria from the very beginning of the implementation process allows us to reach the highest quality standards in software production, along the guidelines of Ref. [1] and discussed in deliverable D1.2 (M6). The data collected here will be analyzed during the review of the INTERSECT analytic user’s feedback based on a set of Figures of Merit, which will test also the performances and the quality of the results produced by the IM2D box.

Info & Download: V. Lunardelli, D. Tomerini, N. Marzari, A. Calzolari, and A. Padovani (2020): First report on IM2D box evaluation through user feedback based on the FOMs. Deliverable D3.3 of the H2020 project INTERSECT (final version as of 28/07/2020). EC grant agreement no: 814487, AMAT, Reggio Emilia, Italy.

Executive summary: The INTERSECT Interoperable Materials-to-Device (IM2D) comprises the interconnection between the GinestraTM code, which is an industry ready, mature technology for device design, and emerging, upscaled target materials electronic modelling codes (Quantum ESPRESSO (QE), and SIESTA) and databases (e.g. materialscloud.org). This deliverable reports on the overall IM2D architecture and workflows design focusing on specific target end users, namely those taking the role of device developers that are not necessarily experts in a particular materials modelling approaches but are knowledgeable in device R&D, design and manufacturing. The aim is then to enable an increased utilization of advanced materials modelling in the industry day-to-day activities, by embedding the modelling expertise into the IM2D system.
For this reason, the architecture focuses on the high-level requirements and interoperability interfaces that define this type of user’s interaction with the integrated environment design IM2D. This includes the necessary coupling and linking scenarios to support both the classical bottom-up and the top-down designs – i.e., from materials properties to prediction of the electrical device performances and vice versa, from the performance requirements (e.g., casted in Key Performance Indicators (KPI)), to materials selection). In particular this deliverable lays down the requirements and specifications of select user stories identified in Deliverable D1.1 and extends INTERSECT ontology foundations (reported in Deliverable D1.3) with new concepts necessary to enable semantic interoperability across IM2D workflows implemented in WP2. This portfolio of activities carried out along this work resides on the core of IM2D semantic interface development.

Info & download: J. F. Morgado, A. Calzolari, N. Marzari, and A. Hashibon (2020): Report on INTERSECT high-level requirements, interoperability interfaces for coupling and linking. D1.4 of the H2020 project INTERSECT (final version as of 30/07/2020). EC grant agreement no: 814487, CNR, Modena, Italy.

Keep up to date with all our project deliverables!