Localization of Quasiparticle Wavefunctions at Metal-Molecule Interfaces

Details Localization of Quasiparticle Wavefunctions at Metal-Molecule Interfaces Localization of Quasiparticle Wavefunctions at Metal-Molecule Interfaces

2012-04-24

arxiv.org/abs/1204.5401v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

5 pages, 5 figures

Scientific paper

We discuss the physical and mathematical meaning of the quasiparticle (QP) wave functions, also known as the Dyson orbitals, in inhomogeneous interacting electron systems. For the specific case of a molecular wire in contact with a metal surface we show, using a simple lattice model and the GW approximation to the electron self-energy, that non-local polarization effects pull the frontier molecular orbitals towards the metal surface while higher/lower lying orbitals are pushed away. This renormalization of the QP wave functions, which is not captured by any semilocal or hybrid exchange-correlation potential, influences both the position and width of the molecular resonances. Inclusion of off-diagonal elements and, to some extent self-consistency, in the GW self-energy is essential to describe the effect.

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