Phys. Rev. Lett. 49, 1691–1694 (1982)Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the EnergyReceived 16 August 1982; published in the issue dated 6 December 1982 The Hohenberg-Kohn theorem is extended to fractional electron number N, for an isolated open system described by a statistical mixture. The curve of lowest average energy EN versus N is found to be a series of straight line segments with slope discontinuities at integral N. As N increases through an integer M, the chemical potential and the highest occupied Kohn-Sham orbital energy both jump from EM-EM-1 to EM+1-EM. The exchange-correlation potential δExc/δn(r⃗) jumps by the same constant, and limr→∞δExc/δn(r⃗)>~0. © 1982 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.49.1691
DOI:
10.1103/PhysRevLett.49.1691
PACS:
31.10.+z, 71.45.Gm
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