A structure-preserving low-rank factorization of 2RDMs achieves linear effective rank scaling with ~99% compression for octane while retaining chemical accuracy and enabling quadratic-memory interpolation in ab initio workflows.
and White, Christopher A
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Low-rank compression of two-electron reduced density matrices
A structure-preserving low-rank factorization of 2RDMs achieves linear effective rank scaling with ~99% compression for octane while retaining chemical accuracy and enabling quadratic-memory interpolation in ab initio workflows.