Calculation of Excited-State Properties by Analysis of Electronic Response to Initial-State, and External-Field Perturbations

Fueled by advances in transient spectroscopy and high-performance computational science, theoretical methods for the computation of excited state dynamics are quickly progressing. In this talk we discuss an extension of standard linear-response TDDFT for the calculation of excited state-excited state transition multipoles, and ideas for the computation of pure excited-state properties. The techniques reported in this talk are based on the linear response analysis of the polarizability of a system of non-relativistic electrons that are subject to weak external fields, where, at the initial propagation time the ground-state is perturbed by a base excited state of interest. We present successful applications to ultrafast transient X-ray spectroscopy and exciton absorption in organic photovoltaics.

References: J. Chem. Phys., 144, 204105; J. Am. Chem. Soc., 139, 3728.