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.
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physics.chem-ph 2years
2026 2verdicts
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Photoexcitation to the S1 state in fluoropyridine enhances N-site chemical shift sensitivity to ring vibrations through charge redistribution, unlike the F site.
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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.
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Photoinduced enhancement of chemical shift sensitivity to local vibrations
Photoexcitation to the S1 state in fluoropyridine enhances N-site chemical shift sensitivity to ring vibrations through charge redistribution, unlike the F site.