Electron dynamics

The quantum mechanical description of (laser-driven) electron dynamics in molecular and solid-state systems is of relevance for molecular and nanoelectronics, photoche- mistry, and spectroscopy. Here, explicitly time-dependent methods in one-electron approximation (wavepacket propagation or open-system density matrix theory with relaxation and dephasing terms), and explicitly time-dependent correlated many- electron methods (TD-CI, Time-Dependent Configuration Interaction, and MCTD- HF, Multi-Configurational Time-Dependent Hartree-Fock) are developed and used. For transport problems, also the Landauer formalism is adopted. Specific examples are (numbering refers to publication list):

  • The pump-probe and two-photon photoemission (2PPE) spectroscopy of interface and adsorbate states[51,65,68].
  • The laser-driven electron transport through metal-insulator-metal contacts and metal films, using jellium models[61,65,66,67].
  • Electron transport through molecular junctions[62].
  • Calculation of electronic ground and excited states of real molecules, and their response to external electric fields using explicitly time-dependent methods[69,86,87].
  • Laser-driven dynamics and control of electrons in real molecules[69,86,87,97,98].
  • Extension of time-dependent many-electron methods (TD-CI) to dissipative systems[97,98,114].