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arXiv · 2605.28750

Formal O(N3)-Scaling Second-Order Perturbation Theory by Block Tensor Decomposition: Implementation on MP2 and rPT2

Yueyang Zhang·Wei Wu·Peifeng Su
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Abstract

Block tensor decomposition (BTD) and canonical polyadic decomposition (CPD) are combined into a unified $O(N^3)$-scaling framework for second-order perturbation theory (PT2), demonstrated on MP2 and renormalized PT2 (rPT2). BTD constructs the tensor hyper-contraction kernel at $O(N^3)$ via a dual-grid scheme; CPD factorizes the exchange channel through a block-based two-stage ALS. An asymmetric half-kernel design applies bare Coulomb to one vertex and coupling-constant-averaged screening to the other, capturing the SOSEX component of rPT2 without a frequency-dependent CPD. For MP2, BTD-CPD reproduces canonical RI-MP2 to 0.058~kcal/mol per heavy atom. For rPT2@PBE0 on the S66x8 benchmark, the mean absolute error is 0.36~kcal/mol (ME $-$0.19, RMSE 0.46) over 528 data points. The CPD-compressed intermediates yield $O(N^2)$ storage alongside $O(N^3)$ scaling.

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Yueyang Zhang, Wei Wu, Peifeng Su. 2026-05-27. Formal O(N3)-Scaling Second-Order Perturbation Theory by Block Tensor Decomposition: Implementation on MP2 and rPT2. https://arxiv.org/abs/2605.28750

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