LayerPCM: An implicit scheme for dielectric screening from layered substrates

We present LayerPCM, an extension of the polarizable-continuum model coupled to real-time time-dependent density-functional theory, for efficient and accurate description electrostatic interactions between molecules multilayered dielectric substrates on which they are physisorbed. The former modeled quantum-mechanically, while latter treated as polarizable continua characterized by their constants. proposed approach is purposely designed simulate complex hybrid heterostructures with nano-engineered including a stack anisotropic layers. LayerPCM suitable describing polarization-induced renormalization frontier energy levels adsorbates in static regime. Moreover, it can be reliably applied simulating laser-induced ultrafast dynamics through inclusion electric fields generated Fresnel-reflection at substrate. Depending complexity underlying layer structure, such reflected assume non-trivial shapes profoundly affect photo-excited charge carriers molecule. In particular, interaction substrate give rise strong delayed fields, lead interference effects resembling those multi-pulse-based spectroscopy. robustness implementation above-mentioned features demonstrated number examples, ranging from intuitive models realistic systems.