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.
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© 2000 American Institute of Physics.
2000
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