Physics Commons^™

Theory Of Model Kohn-Sham Potentials And Its Applications, Alex P. Gaiduk

Electronic Thesis and Dissertation Repository

The purpose of Kohn-Sham density functional theory is to develop increasingly accurate approximations to the exchange-correlation functional or to the corresponding potential. When one chooses to approximate the potential, the resulting model must be integrable, that is, a functional derivative of some density functional. Non-integrable potentials produce unphysical results such as energies that are not translationally or rotationally invariant. The thesis introduces methods for constructing integrable model potentials, developing properly invariant energy functionals from model potentials, and designing model potentials that yield accurate electronic excitation energies. Integrable potentials can be constructed using powerful analytic integrability conditions derived in this work. …