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Open Access Publications from the University of California

Communication: Testing and using the Lewin-Lieb bounds in density functional theory.

  • Author(s): Feinblum, David V
  • Kenison, John
  • Burke, Kieron
  • et al.

Published Web Location Commons 'BY' version 4.0 license

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 is to guarantee satisfaction of the new bounds for all densities, new restrictions on the exchange-correlation enhancement factor are implied.

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