Exchange-correlation functional based on the density matrix

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I present an exchange-correlation functional which incorporates the off-diagonal components of the one-electron density matrix. The functional is derived within tight-binding theory from interpolation between well-established limits, using a rigorous inequality. The functional, unlike the local-density approximation, obtains charge quantization for isolated atoms, fluctuating-dipole interactions, and Hubbard-gap effects. The results should greatly expand the range of problems treatable by ab initio simulations.

Original languageEnglish
Pages (from-to)12058-12061
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number19
StatePublished - 1997


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