Taming Fixed-Node Error: Supplementary Quantum Chemistry Data

Supplementary information for the article 'Taming the fixed-node error in diffusion Monte Carlo via range separation'. The data includes input geometries, basis sets, pseudo-potentials and output computed energies, densities, and number of determinants. Anthony Scemama from the Centre National de la Recherche Scientifique created the dataset, which is provided as an Org-mode computational notebook, a CSV file, and an HTML export.

Use Cases

• Benchmarking quantum Monte Carlo methods based on computed energies and densities
• Reproducing computational chemistry results based on provided input geometries and basis sets
• Analyzing the relationship between basis sets and fixed-node error based on the output data
• Validating range-separation techniques in electronic structure calculations based on the article's findings

Strengths

• Data is directly linked to a published scientific article, providing context and purpose
• Includes both input data (geometries, basis sets) and output results (energies, densities) for reproducibility

Limitations

• Column-level documentation is absent; field semantics must be inferred after download
• Row count is unknown, which may limit suitability assessment

Provenance

Source

Centre National de la Recherche Scientifique

Collection Method

Generated as supplementary material for a computational chemistry research article.