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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Research Article| August 22 2000
Total energy density as an interpretative tool
Morrel H. Cohen;
Morrel H. Cohen, Derek Frydel, Kieron Burke, Eberhard Engel; Total energy density as an interpretative tool. J. Chem. Phys. 22 August 2000; 113 (8): 2990–2994. https://doi.org/10.1063/1.1286805
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