05 Feb #Deliverable 2.2 “QE and SIESTA workflows for basic materials parameters”
Our INTERSECT deliverable 2.2 about “QE and SIESTA Workflows for Basic Materials Parameters“, by our intersecters Daniele Tomerini, Alberto García, Pablo Ordejón, and Nicola Marzari, is out!
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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