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Quasiparticle properties in a density-functional...
Journal article

Quasiparticle properties in a density-functional framework

Abstract

We propose a framework to construct the ground-state energy and density matrix of an N-electron system by solving a self-consistent set of single-particle equations. The method can be viewed as a nontrivial extension of the Kohn-Sham scheme (which is embedded as a special case). It is based on separating the Green’s function into a quasiparticle 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.

Authors

Van Neck D; Verdonck S; Bonny G; Ayers PW; Waroquier M

Journal

Physical Review A, Vol. 74, No. 4,

Publisher

American Physical Society (APS)

Publication Date

October 1, 2006

DOI

10.1103/physreva.74.042501

ISSN

2469-9926

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