Low-rank compression of two-electron reduced density matrices

Résumé fourni par la source

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.