This part considers the underlying theory and practical aspects of time-dependent density functional theory (TDDFT) and time-dependent Hartree--Fock (TDHF), including:
The foundations of these theories
The linear response formulation of TDDFT/TDHF, most commonly used to calculated excited states
Various aspects of excited state calculations, including:
Computing eigenstates and more from the RPA equation, obtaining transition energies and intensities
The Tamm-Dancoff approximation (TDA)
The core-valence separation, used for calculating X-ray absorption spectra
The challenge of charge transfer (CT) states
This is currently being worked on, and a thorough discussion on single-reference methods can be found here.
- Dreuw, A., & Head-Gordon, M. (2005). Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules. Chem. Rev., 105, 4009–4037. 10.1021/cr0505627