Pseudopotential theory

Pseudopotential theory simplifies the complex interactions between electrons and atomic nuclei in atoms, especially for core electrons that don't participate much in chemical bonding. Instead of calculating every detailed electron-nucleus interaction, it uses an approximate potential—called a pseudopotential—that mimics these effects for valence electrons. This approach speeds up calculations and makes modeling materials more efficient without sacrificing accuracy in predicting properties like conductivity or structure. Essentially, it boils down the complicated core-electron interactions to an effective potential, allowing scientists to focus on the behavior of the electrons that most influence an atom's chemical and physical properties.