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.
Journal of Chemical Theory and Computation , title =
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A community challenge showed that nonadiabatic molecular dynamics can qualitatively predict time-resolved MeV-UED signals for cyclobutanone photochemistry, but electronic-structure choices strongly affect the results.
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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.
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Perspective on a challenge: predicting the photochemistry of cyclobutanone
A community challenge showed that nonadiabatic molecular dynamics can qualitatively predict time-resolved MeV-UED signals for cyclobutanone photochemistry, but electronic-structure choices strongly affect the results.