2 papers
physics.chem-ph2026
Toward Machine Learning Enhancement of Accelerated Surface Hopping with Scaled Spin--Orbit Couplings
Jakub Martinka, Mahesh Kumar Sit, Pavlo O. Dral +1
Surface hopping (SH) methods are typically employed to simulate ultrafast nonadiabatic processes, but long timescales often remain beyond their reach. To address this, accelerated…
physics.chem-ph2020
Ground State of the Fe(II)-porphyrin Model System Corresponds to the Quintet State: A DFT and DMRG-based Tailored CC Study
Andrej Antalík, Dana Nachtigallová, Rabindranath Lo +6
Fe(II)-porphyrins (FeP) play an important role in many reactions relevant to material science and biological processes, due to their closely lying spin states. However, this small…