Project_CZTS

Folders

• step1 – Ground-state molecular dynamics of CZTS using CP2K

  Used to generate thermally equilibrated geometries for excited-state calculations.

• step2 – TDDFT and time-overlap calculations

  Calculates excitation energies and molecular orbitals across selected MD frames.

• step3 – Nonadiabatic coupling calculations

  Computes NACs between excited states to prepare inputs for NA-MD simulations.

• step4 – Surface hopping simulations

  Performs nonadiabatic molecular dynamics using surface hopping to track population evolution and relaxation dynamics.

Note

• The steps should be completed in order: step1, step2, step3, and step4.

Compressed outputs

Some outputs are provided as compressed .tar.bz2 archives. To extract them, run:

tar -xjf .tar.bz2