03 Feb #Deliverable 2.3 “QE and SIESTA workflows for advanced materials parameters”
As we recently posted, new INTERSECT project deliverables are out! Deliverable 2.3, “QE and SIESTA workflows for advanced materials parameters (Tasks 2.1.3-5): Part I”, by our intersecters F. J. Dos Santos, F. Aquilante, A. Akhtar, A. García, P. Ordejón, L. Bursi, A.Calzolari, and N. Marzari, is developed within WP2, “Interconnection and Interoperability Implementations”. by EPFL with the support of CNR and ICN2.
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 GINESTRATM code, through AiiDA ginestra plugin (see also D2.1 and D2.4) to upscale the device-oriented GINESTRATM 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