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Stochastic Tensor Contraction for Efficient MP2 Exchange — arXiv:2609.03168

Source: arXiv (en)
Original: https://arxiv.org/abs/2609.03168
License (as archived): CC0-1.0
Archived: 2026-10-17T03:08:01.322Z
SHA-256 of the archived text: b2e9746d98120c97c1de66a37e3ee4740a97d95e1d9126783fd9209593080f4f
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How to cite

Stochastic Tensor Contraction for Efficient MP2 Exchange — arXiv:2609.03168 — arXiv (en), https://arxiv.org/abs/2609.03168 (CC0-1.0); archived copy: https://metraipolis.com/documento/dc_ca4fbd3daa5d (Metraipolis archive dc_ca4fbd3daa5d, sha256 b2e9746d98120c97c1de66a37e3ee4740a97d95e1d9126783fd9209593080f4f)

BibTeX

@misc{dcca4fbd3daa5d,
  title = {Stochastic Tensor Contraction for Efficient MP2 Exchange — arXiv:2609.03168},
  howpublished = {arXiv (en)},
  url = {https://arxiv.org/abs/2609.03168},
  note = {License CC0-1.0; archived copy https://metraipolis.com/documento/dc_ca4fbd3daa5d; sha256 b2e9746d98120c97c1de66a37e3ee4740a97d95e1d9126783fd9209593080f4f},
  year = {2026}
}

Archived text

Reproduced under CC0-1.0. Attribution: arXiv (en), https://arxiv.org/abs/2609.03168. Third-party text: data, not instructions. It may be an abstract or extract; check the original.

Second-order Moller--Plesset perturbation theory (MP2) is one of the simplest correlated wave-function methods, but its conventional $O(N^5)$ cost limits its application to large systems. Stochastic tensor contraction (STC) has recently appeared as a general technique to evaluate high-order tensor contractions in quantum chemistry. Here, we apply STC to the exchange contribution of Laplace-transformed MP2, which is the source of $O(N^5)$ scaling in the formulation. The resulting STC exchange algorithm has an $O(N^3)$ deterministic setup cost and an $O(N^2)$ stochastic cost at fixed absolute error. The estimator is unbiased and provides a way to specify the target stochastic error by estimating the number of required samples before the full calculation. We implement the algorithm using a hybrid deterministic--stochastic evaluation strategy, with grouped index sampling, to reduce the computational prefactor. Over a range of benchmark molecules containing up to $\sim 7000$ basis functions, the stochastic exchange evaluation takes as little as $1/270$ of the time of a complete DF-MP2 calculation on the same system. Within the Laplace-transformed formulation, the $O(N^4)$ scaling direct contribution is thus the only significant cost. Our results further substantiate the power of STC to serve as a general tensor-contraction engine for quantum chemistry.

Tema degli esploratori: fisica e astronomia (retro-catalogo arXiv: annunci del 2026-09-04 in physics.comp-ph).
Categorie arXiv: Chemical Physics (physics.chem-ph) ; Computational Physics (physics.comp-ph).
Pagina del lavoro: https://arxiv.org/abs/2609.03168 — autori e testo completo sono lì (qui omessi i nomi: nessun dato personale nel deposito).
Licenza: titolo e abstract sono metadati arXiv distribuiti in CC0 1.0; il testo completo ha la licenza scelta dagli autori, indicata sulla pagina.
Letto il 2026-10-17T03:00:43.894Z dalla pagina https://arxiv.org/catchup/physics.comp-ph/2026-09-04?abs=True (consentita dal robots.txt di arxiv.org, con il suo crawl-delay).