INTERSECT’s main result will be the release of the Interoperable Material-To-Device Simulation Box (IM2D) that is conceived as an interoperable, robust and friendly software solution for easier exploration of the materials workspace from an electronic device-oriented industrial perspective.

Beside the overall IM2D infrastructure, a set of key exploitable results has been selected and ranked .They are the Ginestra-AiiDA interface, the AiiDA-QE interface, the Aiida-SIESTA interface, the properties workflows, the Analysis of complex systems, and the semantic workflow.

Discover our key exploitable results:

And if you want to keep up-to-date with our advancements, register to our newsletter,

AiiDA is an open-source workflow manager for computational science with a strong focus on provenance, performance and extensibility, and roots in ab-initio calculations (e.g. with plugins for codes like Quantum ESPRESSO, CASTEP, siesta, fleur, cp2k, VASP, etc. – see the plugin registry). INTERSECT IM2D framework integrates some of the most used open-source materials modelling codes with models and modelling software for emerging devices via the SimPhony infrastructure for semantic interoperability and ontologies, powered by the AiiDA workflow engine, and its data-on-demand capabilities and apps interface. To know more about the progress we have made with AiiDA, read our project deliverables, and read our newsletter.

Deadline for application is April 13, 2021. More information on the Google Summer of Code with Aiida can be found on the AiiDA website.

IM2D conjugates the advantages of material and device-driven software, connecting the properties of materials at the atomistic level to the electrical behavior of devices, with the aim to reduce the gap between materials and device realms and sustain the simulation-aided R&D processes of semiconductor industries and SMEs.

If you want to know more, you can meet our project coordinator during our “Open Contributions and Virtual Stands Session” on March the 2nd, from 4.30 – 5,30 pm (CET). The link to visit our stand is https://meet.google.com/iyh-aezk-ame.

Arrigo Calzolari has Research expertise in ab initio simulations – based on (TD)DFT – of the structural, optoelectronic, and transport properties of complex materials, nanostructures, and interfaces, including metal-oxides, defective and amorphous systems, for electronics and energy applications.

Read our abstract or watch our poster about “IM2D: an industry-driven interoperable solution for the simulation-aided design of emerging electronics“:

• Download poster (direct download);
• Download abstract (direct download).

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: 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.

Abstract: This document provides a description of the use of the device cycle of the IM2D Simulation box to extract material and defect properties from the interpretation of the electrical current-voltage (I-V) characteristics measured on Ovonic Threshold Switching (OTS) selector devices. The task activities rely on the use of the Defect Discovery Tool (DDT) functionalities implemented into AMAT proprietary GinestraTM platform, that are specifically developed to extract intrinsic material/device properties (bandgap, thicknesses) and characteristics of the defects (thermal ionization and relaxation energies, distribution within the bandgap) from electrical measurements. Further details on DDT can be found in Sec 3.2 of Deliverable 3.1.
DDT functionalities are applied to current-voltage and conductance-voltage (G-V) characteristics measured on GeSe-based OTS devices with different thicknesses (10nm and 20nm) and compositions (Ge60Se40 and Ge50Se50). Capacitance-Voltage characteristics (C-V) are used to provide an estimation of the relative dielectric permittivity of the GeSe film. All devices and electrical measurements are provided by the IMEC unit.
Consistent results are obtained for all the considered samples. Derived material parameters (band-gap and relative dielectric permittivity) well agree with reports in literature and with the Density Functional Theory (DFT) calculations performed within the project and presented in this Deliverable. An increase of GeSe band-gap is observed as the Ge content of the film is reduced (from Ge60Se40 to Ge50Se50).
The experimental I-V characteristics and their temperature dependence are well explained by a trap-assisted carrier transport, occurring through a defect-band located close to the GeSe valence band minima. The traps energy levels (within the band-gap) extracted with the DDT functionalities are found to be in good agreement with the values reported in Selenium vacancies (VSe) literature. However, a precise identification of the defect atomic structure is not straightforward, since the value of the relaxation energy cannot be unambiguously identified.

Info & download: A. Padovani, S. Clima, B. Kackzer, L. Medondjio, X. He, P. Ordejón, and A. Calzolari (2020): Atomic defect properties from the electrical measurements on GeSe OTS selectors. Deliverable D3.2 of the H2020 project INTERSECT (final version as of 28/07/2020). EC grant agreement no: 814487, Applied Materials, Reggio Emilia, Italy.