Total energy density as an interpretative tool

Details Total energy density as an interpretative tool Total energy density as an interpretative tool

1999-12-11

arxiv.org/abs/cond-mat/9912202v1

Physics

Condensed Matter

Materials Science

5 pages, 3 embedded figures, submitted to J. Chem. Phys

Scientific paper

10.1063/1.1286805

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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