Jefferson Maul

Jun 21, 2024 | link.aps.org | Jacques K. Desmarais |Dipartimento di Chimica |Università di Torino |Jefferson Maul

The prominence of density functional theory in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At the base of this ability is a functional of the electron density: the exchange-correlation energy. This functional satisfies known exact conditions that guide the derivation of approximations. The strongly constrained and appropriately normed (SCAN) approximation stands out as a successful, modern, example.