Software

This Focus Area addresses the manifold of aspects that are needed for the deployment of high-quality and successful modelling software. These aspects include:

Scientific:

• Types of materials, e.g. metals, alloys, ceramics, glass, organic polymers, fluids
• Types of materials properties, e.g. thermo-mechanical, electronic, optic, magnetic, catalytic, electrochemical, rheological
• Level of theory, e.g. ab initio, semi-empirical, interatomic potentials (forcefields), continuum

Algorithmic:

• Types of numerical solvers
• Basis sets in ab initio methods
• Types of interatomic potentials or forcefields
• Types of statistical methods, e.g. molecular dynamics, Monte Carlo
• Neural networks
• Kernel ridge regression

Information technology:

• Programming language
• Parallelization
• Modularity
• Interoperability
• Performance

Ownership and licensing, legal issues:

• Academic
• Commercial
• Copyright
• Open source
• Licensing scheme

Validation and Verification:

• Definition of validation and verification protocols
• Round robin tests

Distribution, documentation, and training:

• Who and how is the software promoted?
• How is the distribution handled?
• Who provides training?

Maintenance and support:

• Who maintains and supports the software over decades?

Leadership team:

Ilian Todorov (UKRI – STFC, United Kingdom), Natalia Bedoya- Martinez (MCL, AT), Christoph Kloss (DCS-Computing, AT)

Chair: Ilian Todorov

Co-Chairs: Natalia Bedoya- Martinez