Journal of Chemical Physics, Vol.113, No.8, 2990-2994, 2000
Total energy density as an interpretative tool
We present a formulation for the total-energy density within density-functional theory which is physically transparent and computationally feasible. We propose that it be used as a tool for the interpretation of computed energy and electronic structure changes during structural transformations and chemical reactions, augmenting the present use of changes in the electron density, in the Kohn-Sham local density of states, and in the Kohn-Sham energy density.