Modeling Intermolecular Coulombic Decay with Non-Hermitian Real-Time Time-Dependent Density Functional Theory.

In this work, we investigate the capability of using real-time time-dependent density functional theory (RT-TDDFT) in conjunction with a complex absorbing potential (CAP) to simulate the intermolecular Coulombic decay (ICD) processes following the ionization of an inner-valence electron. We examine the ICD dynamics in a series of noncovalent bonded dimer systems, including hydrogen-bonded and purely van der Waals (VdW)-bonded systems. In comparison to previous work, we show that RT-TDDFT simulations with a CAP correctly capture the ICD phenomenon in systems exhibiting a stronger binding energy.