Total energy density as an interpretative tool
Morrel H Cohen, Derek Frydel, Kieron Burke, Eberhard Engel
Abstract
We present an unambiguous formulation for the total energy density within density-functional theory. 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 electron density changes and changes in the Kohn-Sham local density of states and Kohn-Sham energy density.
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