Signatures of Discontinuity in the Exchange-Correlation Energy Functional Derived from the Subband Electronic Structure of Semiconductor Quantum Wells

Details Signatures of Discontinuity in the Exchange-Correlation Energy Functional Derived from the Subband Electronic Structure of Semiconductor Quantum Wells Signatures of Discontinuity in the Exchange-Correlation Energy Functional Derived from the Subband Electronic Structure of Semiconductor Quantum Wells

2007-02-07

arxiv.org/abs/cond-mat/0702186v1

Phys. Rev. Lett. 98, 066806 (2007)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

5 pages, 3 figures

Scientific paper

10.1103/PhysRevLett.98.239901

The discontinuous character of the exact exchange-correlation $(xc)$ energy functional of Density Functional Theory is shown to arise naturally in the subband spectra of semiconductor quantum wells. Using an \emph{ab-initio} $xc$ functional, including exchange exactly and correlation in an exact partial way, a discontinuity appears in the $xc$ potential, each time a subband becomes slightly occupied. Exchange and correlation give opposite contributions to the discontinuity, with correlation overcoming exchange. The jump in the intersubband energy is in excellent agreement with experimental data.

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