most citedVisualization and analysis of the Kohn-Sham kinetic energy density and its orbital-free description in molecules

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physics.chem-ph2015★ 38 cited

Visualization and analysis of the Kohn-Sham kinetic energy density and its orbital-free description in molecules

Antonio C. Cancio, Dane Stewart, Aeryk I. Kuna

We visualize the Kohn-Sham kinetic energy density (KED), and the ingredients -- the electron density, its gradient and Laplacian -- used to construct orbital-free models of it, for…