Project_ML-BP

Nonadiabatic dynamics in pristine and divacancy-containing monolayer black phosphorus

• 0_structure_preparation - files with with the supercell and the original cif

• 1_md - molecular dynamics trajectories and setups

• 2_tddft - static calculations with TD-DFT

• 3_nacs - computing nonadiabatic couplings in the SD and CI bases

• 4_analysis - plotting spectra, energy vs. time, NAC maps, etc. using data from step 3

• 5_namd - the NA-MD part, computed with the C++ implementation in Libra (on my local storage, it is called 6_namd_cpp)