A structure-preserving low-rank factorization of 2RDMs achieves linear rank scaling with system size and ~99% compression while retaining chemical accuracy for correlated states.
Analytic gradients for local density fitting Hartree–Fock and Kohn–Sham methods , year =
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Low-rank compression of two-electron reduced density matrices
A structure-preserving low-rank factorization of 2RDMs achieves linear rank scaling with system size and ~99% compression while retaining chemical accuracy for correlated states.