Home
Scholarly Works
Quasiparticle properties in a density functional...
Preprint

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 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.

Authors

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

Publication date

September 5, 2006

DOI

10.48550/arxiv.physics/0609037

Preprint server

arXiv
View published work (Non-McMaster Users)

Contact the Experts team