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.

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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.

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Executive summary: Materials properties in the context of the Interoperable Material-to-Device simulation box are either retrieved from external sources (database of properties) or calculated on-demand, through workflows handled by AiiDA, that manages the computations performed by Quantum ESPRESSO and SIESTA.
In this document, we detail the difference between calculation and workchains in AiiDA and their role and interconnection in the context of workflows for materials properties. The available workflows for materials properties are reported. In particular, we present the hierarchical structure of the main workchain for basic electronic structure calculations (e.g. atomic relaxation, scf, bandstructure, etc) and we focus on the workflow for the extraction of the direct/indirect bandgap of solid-state materials.

Info & download: D. Tomerini, A. García, P. Ordejón, and N. Marzari (2020): QE and SIESTA workflows for basic materials parameters. Deliverable D2.2 of the H2020 project INTERSECT (final version as of 30/01/2020). EC grant agreement no: 814487, EPFL, Lausanne, Switzerland.

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