2 papers
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…
physics.chem-ph2026
Fast and accurate committor estimation for kinetics simulations
Ru Wang, Xiaojun Ji, Hao Wang +1
Computing long-timescale kinetics of biomolecular processes remains a major challenge for atomistic simulations. A way out is to exploit local kinetic information to construct the…