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arxiv: 1410.7838 · v2 · pith:2LYY4NSXnew · submitted 2014-10-28 · ⚛️ physics.chem-ph · cond-mat.other

Testing and Using the Lewin-Lieb Bound in Density Functional Theory

classification ⚛️ physics.chem-ph cond-mat.other
keywords boundboundsexchange-correlationlieb-oxfordapproximationatomatomscomplement
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Lewin and Lieb have recently proven several new bounds on the exchange-correlation energy that complement the Lieb-Oxford bound. We test these bounds for atoms, for slowly-varying gases, and for Hooke's atom, finding them usually less strict than the Lieb-Oxford bound. However, we also show that, if a generalized gradient approximation (GGA) is to guarantee satisfaction of the new bounds for all densities, new restrictions on the the exchange-correlation enhancement factor are implied.

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