2 papers
physics.chem-ph2025
Ultrafast Relaxation Dynamics of Inner-Shell Vacancies in Hydrated Pyrrole
Kedong Wang, Bohui Wan, Cody L. Covington +1
We employ real-space, real-time time-dependent density functional theory (TDDFT) combined with Ehrenfest dynamics to investigate ultrafast intermolecular relaxation following inner…
physics.chem-ph2025
Time-dependent density-functional study of intermolecular Coulombic decay for 2a ionized water dimer
Kedong Wang, Cody L. Covington, Kalman Varga
A real-space, real-time time-dependent density functional theory (RT-TDDFT) with Ehrenfest dynamics is used to simulate intermolecular Coulombic decay (ICD) processes following the…