  A diabatization method is developed for the approximated description of the
photoinduced charge separation/transfer processes in the van der Waals (vdW)
heterostructure complex, which is based on the wavefunction projection approach
using a plane wave basis set in the framework of the single-particle picture.
We build the diabatic Hamiltonian for the description of the interlayer
photoinduced hole-transfer process of the two-dimensional vdW MoS2/WS2
heterostructure complexes. The diabatic Hamiltonian gives the energies of the
localized valence band states (located at MoS2 and valence band states (located
at WS2), as well as the couplings between them. The wavefunction projection
method provides a practical and reasonable approach to construct the diabatic
model in the description of photoinduced charge transfer processes in the vdW
heterostructure complexes.

Chemical Physics;Quantum Physics