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arxiv: 1804.06098 · v1 · pith:N44YEIPXnew · submitted 2018-04-17 · ⚛️ physics.atm-clus · physics.atom-ph

Universal nature of different methods of obtaining the exact Kohn-Sham exchange-correlation potential for a given density

classification ⚛️ physics.atm-clus physics.atom-ph
keywords densityexactgivenmethodspotentialproblemconstructdifferent
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An interesting fundamental problem in density-functional theory of electronic structure of matter is to construct the exact Kohn-Sham (KS) potential for a given density. The exact potential can then be used to assess the accuracy of approximate functionals and the corresponding potentials. Besides its practical usefulness, such a construction by itself is a challenging inverse problem. Over the past three decades, many seemingly disjoint methods have been proposed to solve this problem. We show that these emanate from a single algorithm based on the Euler equation for the density. This provides a mathematical foundation for all different density-based methods that are used to construct the KS system from a given density and reveals their universal character.

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