pyiron - an integrated development environment for ab initio thermodynamics / Jan Janßen ; Promotionskommission: Vorsitzender: Prof. Dr. rer. nat. Cedrik Meier, Gutachter: Prof. Dr. rer. nat. Wolf Gero Schmidt, Gutachter: Prof. Dr. rer. nat. Jörg Neugebauer. Paderborn, 2021
Content
- Introduction
- Theoretical Background
- Technical Complexity
- pyiron – Integrated Development Environment
- Uncertainty Propagation
- Melting Temperature
- Phase Diagram
- Conclusion
- Supplement
- Parallel Job Objects
- Interactive Calculation
- Calculation Pipelines
- Extendability
- List of Abbreviations
- Bibliography
- List of Publications