The application provides a DFT calculation model optimization method for vibration-
electron interaction in X-type double-spiralene configuration, and belongs to the technical field of
quantum chemistry multi-scale calculation; first, experimental data of X-type double-spiralene material is obtained through spectral technology, and microscopic
detailed data is obtained through
quantum chemistry DFT calculation, so that the energy barrier, vibration spectrum,
electron cloud density and
molecular orbital energy level data of the X-type double-spiralene material are obtained. For the molecular aggregate state, the periodic DFT and
molecular mechanics MM
coupling method is used, the active area is described by DFT, and the
weak interaction area is processed by MM, and the periodic characteristics of the energy band structure are calculated based on the
mixed precision calculation framework. The multi-scale coupled DFT
algorithm is used to correlate the vibration-
electron interaction at the atomic scale with the energy band structure, non-
radiative transition and other mesoscopic characteristics of the molecule, and the macroscopic photoelectric characteristics of the material are output, so that the calculation
closed loop from the micro to the
macro is completed.