Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions
The calculation of the electronic conductance of nanoscale junctions from first principles is a long-standing problem in the field of charge transport. Here we demonstrate excellent agreement with experiments for the transport properties of the gold/alkanediamine benchmark system when electron–elect...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Beilstein-Institut
2011-11-01
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| Series: | Beilstein Journal of Nanotechnology |
| Subjects: | |
| Online Access: | https://doi.org/10.3762/bjnano.2.82 |