Constructing a Non-additive Non-interacting Kinetic Energy Functional Approximation for Covalent Bonds from Exact Conditions

Kaili Jiang, Jonathan Nafziger, Adam Wasserman

We present a non-decomposable approximation for the non-additive non-interacting kinetic energy (NAKE) for covalent bonds based on the exact behavior of the von Weizsäcker (vW) fun…