What Methods are Used for Electronic Structure Calculations?
Several methods are employed to perform electronic structure calculations, including:
Density Functional Theory (DFT): A widely-used quantum mechanical method that approximates the electronic structure of atoms, molecules, and solids. Hartree-Fock Method: An approach that approximates the wave function of a many-electron system in a stationary state. Tight-Binding Model: A semi-empirical approach used to calculate the electronic band structure. Molecular Dynamics (MD): A computational simulation method to study the physical movements of atoms and molecules.
