A typical DFT calculation involves several key components:
Exchange-correlation functional: This term accounts for the complex interactions between electrons. Various approximations like LDA, GGA, and hybrid functionals are used. Basis sets: These are mathematical functions used to describe the electronic wavefunctions. Common choices include plane waves and localized atomic orbitals. Pseudopotentials: These simplify the treatment of core electrons, allowing the focus to be on valence electrons which are more important in chemical bonding.
