Total energy density as an interpretative tool
- 22 August 2000
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 113 (8) , 2990-2994
- https://doi.org/10.1063/1.1286805
Abstract
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. (C) 2000 American Institute of Physics. [S0021-9606(00)30131-3].All Related Versions
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