Accelerating Hartree–Fock and Density Functional Theory Calculations Using Tensor Hypercontraction

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Tensor hypercontraction improves computational efficiency in self-consistent field methods, suggesting new applications for large basis functions.

Self-consistent field calculations achieve errors below 1 kcal/mol with tensor hypercontraction in protein systems.
An empirically O(N²) scaling Fock matrix construction shows 2-4x speedup over existing methods, enhancing efficiency.
Analysis included the use of a linear solver for better matrix factor optimization in tensor hypercontraction implementations.
These developments are likely beneficial for both self-consistent field and correlated wave functions applications.

Hillers-Bendtsen et al. (2025) studied this question.

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Tensor hypercontraction improves computational efficiency in self-consistent field methods, suggesting new applications for large basis functions.