Excited-state methods

We pioneered open-shell time-dependent density functional theory (TDDFT) and applied it to large conjugate systems (such as polyenes, polycyclic aromatic hydrocarbons, and polymers). We have also been leading the development of many-body electron correlation methods for excited states. They include equation-of-motion coupled-cluster (EOM-CC) method including quadruple linear and cluster excitation operators and third and fourth order perturbation corrections to configuration interaction singles [CIS(3) and CIS(4)]. We maintain an active collaboration with experimental colleagues in the Department.