Time-dependent density-functional study of intermolecular Coulombic decay for 2a${}_1$ 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…