Hartree-Fock Algorithm Performance Benchmarks with Density Fitting

A 2x speedup for Fock matrix build times is demonstrated by a novel GPU-accelerated density fitting algorithm in the JuliaChem code. The dataset contains benchmark results comparing CPU and GPU implementations across multiple hardware architectures. The work was authored by John J. Hayes and shared on figshare in April 2026.

Use Cases

• Benchmark Fock build times across different CPU and GPU architectures using reported speedup metrics.
• Analyze the performance impact of the novel algorithm switching logic based on the number of basis functions.
• Compare the efficiency of symmetry and integral screening techniques in density fitting implementations.

Strengths

• Benchmarks demonstrate a concrete 2x speedup for specific calculations.
• Results are portable across multiple CPU and GPU architectures from different vendors.
• The underlying method employs novel, automatically-switching algorithms.

Limitations

• The dataset is very small at 866.2 KB, indicating limited scope and likely few data points.
• No column names or sample data are provided, making direct analysis difficult.
• The temporal coverage and specific benchmark conditions are not detailed.

Provenance

Source

figshare, authored by John J. Hayes.

Collection Method

Generated from computational benchmarks of the JuliaChem software.

Freshness

Last updated in April 2026.