Excited-state dynamics in finite systems and biomolecules

Abstract

Linear response in time-dependent DFT gives access to electronic excitations. By solving Casida's eigenvalue equation [Casida 1996] excitation energies and oscillator strengths of molecular systems can be calculated. Information on vertical excitation spectra is obtained either starting from an optimized ground state geometry or by sampling excitations from configurations gathered during molecular dynamics on the ground state energy surface. We obtain a definition for the total excited state energy by adding the excitation energy to the ground state energy of the system. This energy as a function of the molecular coordinates defines excited state potential energy surfaces. © 2006 Springer.