Phonon Relaxation Manual

• First-principles calculation of phonon-induced electron-hole relaxation dynamics for finite systems within linear response theory: Manual and Example
  • Contents
  • Overview
  • Theory
    • Reduced density matrix and Redfield equations
    • Nonadiabatic system-reservoir coupling
    • Electronic nonadiabatic coupling within LR-TDDFT
    • Franck-Condon-weighted density of states
    • Phonon-induced relaxation dynamics
    • Further References
  • Example Calculation: Porphyrin
    • Electronic excitations with linear response theory
    • Electronic nonadiabatic coupling
      • Ab initio molecular dynamics
      • DFT and LR-TDDFT calculations
      • Kohn-Sham orbital overlap calculations
      • LR-TDDFT electronic coupling
    • Franck-Condon-weighted density of states
      • Phonons
      • Excited state geometry relaxation
      • Huang-Rhys factors
      • Franck-Condon-weighted density of states
    • Phonon-induced relaxation dynamics
  • References