In my work, I advanced the Multi-Configurational short-range Density Functional Theory (MC-srDFT) to better describe complex electronic structures in transition metal systems.
I developed a new short-range exchange-correlation functional and introduced the MC-srPDFT model, which uses on-top pair density to eliminate MS-dependency. I also implemented methods for accurate NMR shielding and excitation energy calculations. Additionally, I demonstrated that both MC-srDFT and MC-srPDFT are free from Self-Interaction Error (SIE), overcoming limitations of traditional DFT approaches.