Abhisek Ghosal

Simple Model for Challenging Excited States: Low-Lying, Core-Level and Conical-Intersection Regimes.

Time-dependent density functional theory (TDDFT) has been widely used to model electronic excitations but remains unreliable for charge-transfer and doubly excited states, core excitations, and the complex topology near conical intersections (CI). We introduce a simple exciton model to arbitrary open-shell singlet exci...