A novel quantum theory known as MRSF-TDDFT (Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory)* has been developed to address numerous limitations associated with the widely used DFT and TDDFT theories. This advancement positions MRSF-TDDFT as an excellent alternative for general scientific applications. Notably, MRSF-TDDFT demonstrates promising utility in addressing challenging nonadiabatic processes within biological systems.
This theory offers several theoretical advantages over existing models and has shown impressive performance in recent studies. Specifically, its application to phenomena such as firefly chemiluminescence and the fluorescence of GFP (Green Fluorescent Protein) chromophores exemplifies its practical significance and broad applicability, topics that will be covered in this presentation.
* Park, W., Komarov, K., Lee, S., & Choi, C. H. (2023). Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory: Multireference Advantages with the Practicality of Linear Response Theory. The Journal of Physical Chemistry Letters, 14(39), 8896-8908.