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cond-mat.mes-hall2011
Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions
M. Strange, K. S. Thygesen
The calculation of electronic conductance of nano-scale junctions from first principles is a long standing problem in molecular electronics. Here we demonstrate excellent agreement…
cond-mat.mes-hall2011
First-principles many-body calculations of electronic conduction in thiol- and amine-linked molecules
M. Strange, C. Rostgaard, H. Hakkinen +1
The electronic conductance of a benzene molecule connected to gold electrodes via thiol, thiolate, and amino anchoring groups is calculated using nonequilibrium Green functions in…