235 citations · 651 across the 6 of their papers we have counts for
15 papers
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…
Anomalous Conductance Oscillations and Half-Metallicity in Atomic Ag-O Chains
Mikkel Strange, Kristian S. Thygesen, James P. Sethna +1
Using spin density functional theory we study the electronic and magnetic properties of atomically thin, suspended chains containing silver and oxygen atoms in an alternating seque…
Site-selective conductance of sidewall functionalized carbon nanotubes
Juan Maria Garcia-Lastra, Kristian S. Thygesen, Mikkel Strange +1
We use DFT to study the effect of molecular adsorbates on the conductance of metallic carbon nanotubes. The five molecules considered (NO2, NH2, H, COOH, OH) lead to similar scatte…
Impact of Exchange-Correlation Effects on the IV Characteristics of a Molecular Junction
Kristian S. Thygesen
The role of exchange-correlation effects in non-equilibrium quantum transport through molecular junctions is assessed by analyzing the IV curve of a generic two-level model using s…
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…
Benchmark density functional theory calculations for nano-scale conductance
M. Strange, I. S. Kristensen, K. S. Thygesen
We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculat…