Time-dependent DFT

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.