Exchange and Correlation in Open Systems of Fluctuating Electron Number

Details Exchange and Correlation in Open Systems of Fluctuating Electron Number Exchange and Correlation in Open Systems of Fluctuating Electron Number

2007-02-12

arxiv.org/abs/cond-mat/0702283v2

Physics

Condensed Matter

Materials Science

4 pages, 2 figures

Scientific paper

10.1103/PhysRevA.76.040501

While the exact total energy of a separated open system varies linearly as a function of average electron number between adjacent integers, the energy predicted by semi-local density functional approximations curves upward and the exact-exchange-only or Hartree-Fock energy downward. As a result, semi-local density functionals fail for separated open systems of fluctuating electron number, as in stretched molecular ions A$_2^{+}$ and in solid transition metal oxides. We develop an exact-exchange theory and an exchange-hole sum rule that explain these failures and we propose a way to correct them via a local hybrid functional.

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