Formal O(N3)-Scaling Second-Order Perturbation Theory by Block Tensor Decomposition: Implementation on MP2 and rPT2
Abstract
Block tensor decomposition (BTD) and canonical polyadic decomposition (CPD) are combined into a unified -scaling framework for second-order perturbation theory (PT2), demonstrated on MP2 and renormalized PT2 (rPT2). BTD constructs the tensor hyper-contraction kernel at 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 storage alongside scaling.
Keywords
Cite
@article{arxiv.2605.28750,
title = {Formal O(N3)-Scaling Second-Order Perturbation Theory by Block Tensor Decomposition: Implementation on MP2 and rPT2},
author = {Yueyang Zhang and Wei Wu and Peifeng Su},
journal= {arXiv preprint arXiv:2605.28750},
year = {2026}
}