Quantum ESPRESSO
Quantum ESPRESSO is an open-source software suite for electronic-structure calculations and materials modelling based on density functional theory. In the pilot infrastructure, it is used as a computational resource for reproducible DFT workflows.
Resource type: Software package
Hosted / supported by: Cloud Infrastructure Access Portal of ITP
Technical notes
For FAIR-oriented use, each calculation should document software version, input parameters, pseudopotentials, structure files, execution environment and links to related notebooks or workflow records.
Data outputs
Input files, output files, calculation logs, structural files, pseudopotential references, calculation parameters and workflow provenance information.
Services using this resource
DFT workflow support for materials research
This service supports research groups in preparing, running and documenting density functional theory workflows for materials research.
Computational modelling of metallic systems
Computational modelling of metallic systems is a computational and workflow service for modelling the atomic, electronic, magnetic and mechanical behaviour of metals, alloys, intermetallic compounds, thin films, nanostructures …
Support for computational workflow planning
This service supports research groups in planning computational materials science workflows, including task definition, software selection, input preparation, output documentation, provenance capture and FAIR data publication planning.