The Kohn-Sham equations represent a cornerstone of density functional theory (DFT), offering a practical method for calculating the electronic structure of atoms, molecules, and solids. This approach simplifies the many-body problem by mapping it onto a fictitious system of non-interacting particles that reproduce the same electron density as the real, interacting system; exchange-correlation functionals are central to its accuracy. Its importance stems from providing a computationally feasible route to approximate solutions for systems where exact solutions are intractable, impacting fields like quantum chemistry, condensed matter physics, and materials science. Related concepts include Hartree-Fock theory, local density approximation (LDA), generalized gradient approximations (GGA), hybrid functionals, and computational materials design. Understanding Kohn-Sham DFT is crucial for researchers investigating electronic properties, predicting material behavior, and simulating chemical reactions. In this section of our website, we provide a comprehensive library featuring the latest graduation theses, master’s dissertations, and doctoral theses covering kohn sham, available for download in PDF format.


