The Journal of Chemical Physics· 2026Q1
The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project
- 6citations
- Q1SCImago
- 2026year
Short summary
The open-source Python Simulations of Chemistry Framework (PySCF) has become a leading platform for quantum chemistry, with major advances in modules, methodology, infrastructure, and performance since 2020.
AI-generated from the title and abstract; the full text is not read.
Key points
- PySCF is a decade-old, widely adopted open-source platform for quantum chemistry.
- Recent advances (since 2020) include new modules and methodologies.
- Infrastructure changes and performance benchmarks have been updated.
- The framework supports electronic-structure theory and quantum chemical method development.
AI-generated from the title and abstract; the full text is not read.
Abstract
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic-structure theory and quantum chemical method development. This article reviews the major advances since the previous overview in 2020, covering new modules and methodology, infrastructure changes, and performance benchmarks.
The authors' abstract, as published at the source. The Journal of Chemical Physics, 2026 · DOI ↗
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Field: Materials Chemistry
Materials ChemistryMaterials Science