Accelerating Hartree-Fock and Density Functional Theory Calculations using Tensor Hypercontraction
Fuente:
arXiv
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| Autori principali: | , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866908504670863360 |
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| author | Hillers-Bendtsen, Andreas Erbs Martínez, Todd J. |
| author_facet | Hillers-Bendtsen, Andreas Erbs Martínez, Todd J. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_19212 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Accelerating Hartree-Fock and Density Functional Theory Calculations using Tensor Hypercontraction Hillers-Bendtsen, Andreas Erbs Martínez, Todd J. Chemical Physics 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. |
| title | Accelerating Hartree-Fock and Density Functional Theory Calculations using Tensor Hypercontraction |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2508.19212 |