Low-rank compression of two-electron reduced density matrices

• URL: http://arxiv.org/abs/2605.11253v2
• Date: Thu, 14 May 2026 15:43:33 GMT
• Title: Low-rank compression of two-electron reduced density matrices
• Abstract summary: Two-body reduced density (2RDMs) encode the essential twoelectron physics of electronic states, but their quartic storage cost poses a major limitation in practical.<n>We investigate a simple protocol to compress both transition and non-transition 2RDMs into a lower-rank representation that preserves their wedge-product structure and physical symmetries under truncation.
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• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: Two-body reduced density matrices (2RDMs) encode the essential two-electron physics of electronic states, but their quartic storage cost poses a major limitation in practical workflows. We investigate a simple protocol to compress both transition and non-transition 2RDMs into a lower-rank representation that preserves their wedge-product structure and physical symmetries under truncation. The resulting decomposition couples Coulomb and exchange channels through a common set of low-rank factors, yielding a more compact rank-sparse representation than single-channel factorizations. For correlated states, the effective rank scales linearly with system size, achieving a $\sim99$\% compression for the coupled-cluster 2RDM of octane while retaining chemical accuracy. We apply this to the recently introduced {\em ab initio} eigenvector continuation workflows, where many-body wave functions are interpolated across nuclear geometries with mean-field cost. Here, 2RDMs between training states act as projectors into a subspace but their memory scaling limits applications to larger systems. The compression scheme reduces the memory cost from quartic to quadratic for a fixed error per electron. Metrics to systematically control the decomposition are investigated, enabling statistically resolved structural, dynamical and spectroscopic observables from nonadiabatic molecular dynamics simulations of photoexcited H$_{28}$ chains, interpolating from compressed near-exact DMRG training data. This establishes these structure-preserving compressed intermediates for practical correlated electronic structure workflows.

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