Skip to content

README.md

Latest commit

 

History

History
25 lines (15 loc) · 850 Bytes

README.md

File metadata and controls

25 lines (15 loc) · 850 Bytes
Raw

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