Accelerating Hartree-Fock and Density Functional Theory Calculations using Tensor Hypercontraction

TL;DR

This paper introduces a tensor hypercontraction method that accelerates Hartree-Fock and DFT calculations, achieving significant speedups while maintaining accuracy for large molecular systems.

Contribution

It develops a tensor hypercontraction framework with improved scaling and demonstrates a faster Fock matrix construction method with maintained accuracy.

Findings

Achieves 2-4x speedup over existing methods.

Maintains errors below 7.0 x 10^{-3} E_h for large proteins.

Demonstrates effective acceleration for systems with up to 3000 basis functions.

Abstract

With the widespread use of self-consistent field methods, including Hartree-Fock and Density Functional Theory, the implications of accelerating these methods are immense. To this end, we develop a tensor hypercontraction construction with $O(N^3)$ formal scaling that can accelerate self-consistent field calculations. Using tensor hypercontraction, we implement an empirically $O(N^2)$ scaling Fock matrix construction that is 2-4$\times$ faster than existing integral-direct methods, as it avoids the repeated recalculation of two-electron repulsion integrals. In combination with a density-difference ansatz, our tensor hypercontraction self-consistent field implementation tests show errors below $7.0 x 10^{-3} E_h$ for relative energies on protein systems containing up to 3000 basis functions.