Exploring Intrinsic Bond Properties with the Fukui Matrix from Conceptual Density Matrix Functional Theory

We extend the traditional conceptual density functional theory (CDFT) to conceptual density matrix functional theory (CDMFT) by replacing the external potential v(r) by the one-electron integral h_rs in the energy functional. This approach provides a new path for investigating intrinsic bond properties such as bond reactivity. The derivation of the Fukui matrix, i.e., derivative of the density matrix P with respect to the number of electrons N, …