What is PYXAID?

PYXAID is a Python extension for the ab initio real-time electronic and nuclear dynamics simulations. Its main focus is on the non-adiabatic MD in condensed matter systems. In addition, a number of pre- and post-processing utilities are included that help to analyze the results of quantum-mechanical simulations.

Excited state dynamics

Study the relaxation kinetics of the excited states (e.g. hot electrons) in condensed matter systems and nanoscale materials. With the help of the classical path approximation (CPA) combined with the fewest switched surface hopping (FSSH) method accelerate the computations making them possible for large systems.

Decoherence effects

Include the decoherence effects to obtain more accurate estimates for the relaxation and charge transfer processes in realistic systems.

Explicit light-matter interaction and multi-excitonic states

Study photoexcitation dynamics by inclusion of the direct field-matter interaction Hamiltonian. Start with the ground state and apply laser pulse. Include multi-excitonic configurations to study the dynamics of their generation (MEG) and relaxation (MER).

Dephasing times and influence spectra

Compute decoherence (pure dephasing) times. For relaxation to the ground state this time gives the fluorescence homogeneous linewidths. Compute the influence spectra - which modes drive the energy transfer and dissipation processes.