GW Approximation for ab-initio Calculation of Molecular Transport

Abstract

The calculation of molecular conductance in the density functional theory is inaccurate, and the formalism needs to be extended. The GW approximation to the many-body perturbation theorey is presented, together with the formalism of inclusion of coupling to macroscopic reservoirs.

Keywords

• Density functional theory
• GW
• molecular junction
• conductance