Low-rank compression of two-electron reduced density matrices
Fuente:
arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2026
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| _version_ | 1866916012467683328 |
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| author | Atalar, Kemal Burton, Hugh G. A. Grüneis, Andreas Booth, George H. |
| author_facet | Atalar, Kemal Burton, Hugh G. A. Grüneis, Andreas Booth, George H. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_11253 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Low-rank compression of two-electron reduced density matrices Atalar, Kemal Burton, Hugh G. A. Grüneis, Andreas Booth, George H. Chemical Physics Strongly Correlated Electrons Computational Physics Quantum Physics 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. |
| title | Low-rank compression of two-electron reduced density matrices |
| topic | Chemical Physics Strongly Correlated Electrons Computational Physics Quantum Physics |
| url | https://arxiv.org/abs/2605.11253 |