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Abstract: Forty-five years after the point de d\-epart 1 of density functionaltheory, its applications in chemistry and the study of electronic structureskeep steadily growing. However, the precise form of the -divine- energyfunctional in terms of the electron density 2 still eludes us -and possiblywill do so forever 3. In what follows we examine a formulation in the samespirit with phase space variables. The validity of Hohenberg-Kohn-Levy-typetheorems on phase space is recalled. We study the representability problem forreduced Wigner functions, and proceed to analyze properties of the newfunctional. Along the way, new results on states in the phase-space formalismof quantum mechanics are established. Natural Wigner orbital theory isdeveloped in depth, with the final aim of constructing accuratecorrelation-exchange functionals on phase space. A new proof of the overbindingproperty of the Mueller functional is given. This exact theory supplies itshome at long last to that illustrious ancestor, the Thomas-Fermi model.



Autor: Philippe Blanchard, José M. Gracia-Bondía, Joseph C. Várilly

Fuente: https://arxiv.org/







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