Density Functional Theory A-Z

Catalog description

This course is designed to introduce the students to the concepts involved electronic structure calculations using density functional theory. The topics that will be covered in lectures are one-electronic system, many-electron Hamiltonian, wavefunction, Hartree approximation, Hartree-Fock method, electron-electron exchange interaction, density functional approximations, self-interaction problem in DFT. The students to use electronic structure code to calculate properties of atoms and molecules. Keywords: Generalized gradient approximation, Kohn-Sham orbitals, Mean-field