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physics.chem-ph2026
The off-diagonal low rank property: new opportunities for low-scaling computational chemistry methods
Zikuan Wang
Many matrices in computational chemistry are neither sparse nor low-rank, making the design of low-scaling algorithms difficult. In this Perspective, we point out that many importa…
physics.chem-ph2026
Analytic first-order non-adiabatic coupling matrix elements of spin-adapted open-shell time-dependent density functional theory
Xiaoli Wang, Xingwen Wang, Zikuan Wang +1
While spin-adapted time-dependent density functional theory (TDDFT) approaches significantly improve the excitation energies and gradients of open-shell molecules, the effect of sp…