Alternatives to the electron density for describing Coulomb systems

Ayers, Paul W.; Nagy, Agnes
April 2007
Journal of Chemical Physics;4/14/2007, Vol. 126 Issue 14, p144108
Academic Journal
Stimulated by the difficulty of deriving effective kinetic energy functionals of the electron density, the authors consider using the local kinetic energy as the fundamental descriptor for molecular systems. In this ansatz, the electron density must be expressed as a functional of the local kinetic energy. There are similar results for other quantities, including the local temperature and the Kohn-Sham potential. One potential advantage of these approaches—and especially the approach based on the local temperature—is the chemical relevance of the fundamental descriptor.


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