235 citations · 651 across the 6 of their papers we have counts for
5 papers · 1 filter
Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends Across Binding Regimes
Kristian S. Thygesen, Angel Rubio
When an electron or a hole is added into an orbital of an adsorbed molecule the substrate electrons will rearrange in order to screen the added charge. This results in a reduction…
Conserving GW scheme for nonequilibrium quantum transport in molecular contacts
Kristian S. Thygesen, Angel Rubio
We give a detailed presentation of our recent scheme to include correlation effects in molecular transport calculations using the GW approximation within the non-equilibrium Keldys…
Forces and conductances in a single-molecule bipyridine junction
R. Stadler, K. S. Thygesen, K. W. Jacobsen
Inspired by recent measurements of forces and conductances of bipyridine nano-junctions, we have performed density functional theory calculations of structure and electron transpor…
Partly occupied Wannier functions: Construction and applications
K. S. Thygesen, L. B. Hansen, K. W. Jacobsen
We have developed a practical scheme to construct partly occupied, maximally localized Wannier functions (WFs) for a wide range of systems. We explain and demonstrate how the inclu…
Partly Occupied Wannier Functions
K. S. Thygesen, L. B. Hansen, K. W. Jacobsen
We introduce a scheme for constructing partly occupied, maximally localized Wannier functions (WFs) for both molecular and periodic systems. Compared to the traditional occupied WF…