Open access
Sep 2026
Modular integration of MRSF-TDDFT, NAMD, and QM/MM for excited-state dynamics on the OpenQP platform.
A balanced and efficient description of excited states is essential for accurately capturing ultrafast relaxation processes. In this context, the recently developed mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) has demonstrated strong performance. However, its broader applicability to...
Mohsen Mazaherifar, Woo-Sik Park, Simone Bonfrate et al.
· Faraday discussions · 0 citations