Advancing Density Functional Theory: Methods and Applications

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This research presentation delves into the computational challenges and foundational concepts of quantum chemistry through methods like Hartree-Fock and Density Functional Theory (DFT). We explore key topics, including wavefunction scaling, electronic density simplifications, and the Hohenberg-Kohn theorems. Advanced discussions cover the Kohn-Sham formalism, functional hierarchies such as LDA, GGA, and hybrid methods, along with future innovations like machine learning-based functionals and...