A unified treatment of derivative discontinuity, delocalization and static correlation effects in density functional calculations

We propose a method that incorporates explicit derivative discontinuity of the total energy with respect to the number of electrons and treats both delocalization and static correlation effects in density functional calculations. Our approach is motivated by the exact behavior of the ground state total energy of electrons and involves minimization of the exchange-correlation energy with respect to the Fock space density matrix. The resulting density matrix minimization (DMM) model is simple to implement and can be solved uniquely and efficiently. In a case study of KCuF$_3$, a prototypical Mott-insulator with strong correlation, LDA+DMM correctly reproduced the Mott-Hubbard gap, magnetic ordering and Jahn-Teller distortion.