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Quasiparticle properties in a density functional framework

D. Van Neck·S. Verdonck·G. Bonny·P. W. Ayers·M. Waroquier
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Abstract

We propose a framework to construct the ground-state energy and density matrix of an N-electron system by solving selfconsistently a set of single-particle equations. The method can be viewed as a non-trivial extension of the Kohn-Sham scheme (which is embedded as a special case). It is based on separating the Green's function into a quasi-particle part and a background part, and expressing only the background part as a functional of the density matrix. The calculated single-particle energies and wave functions have a clear physical interpretation as quasiparticle energies and orbitals.

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D. Van Neck, S. Verdonck, G. Bonny, P. W. Ayers, M. Waroquier. 2006-09-05. Quasiparticle properties in a density functional framework. https://doi.org/10.1103/physreva.74.042501

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