Quasiparticle properties in a density functional framework

Details Quasiparticle properties in a density functional framework Quasiparticle properties in a density functional framework

2006-09-05

arxiv.org/abs/physics/0609037v1

Physics

Chemical Physics

12 pages, 1 figure, to be published in Phys. Rev. A

Scientific paper

10.1103/PhysRevA.74.042501

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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