Can molecular projected density of states (PDOS) be systematically used in electronic conductance analysis?

• Tonatiuh Rangel,
• Gian-Marco Rignanese and
• Valerio Olevano

Beilstein J. Nanotechnol. 2015, 6, 1247–1259, doi:10.3762/bjnano.6.128

• ; benzene-dithiol; DFT-Landauer; molecular electronics; nanoelectronics; quantum transport; Introduction According to Moore’s law, in a decade or so, the downscaling of conventional silicon-based electronics will achieve its ultimate nanoscale limit. Molecular electronics, or electronics at the nanoscale

• establishment of ab initio approaches to quantum transport. The DFT-Landauer framework is one of the most popular. It has proven successful in calculating zero-bias conductances in good agreement with the experiment in some systems such as the hydrogen molecule between platinum wires [13]. In other systems

• , such as organic molecule junctions, the DFT-Landauer estimate can be several orders of magnitude larger than the experiment [1][14]. Several solutions have been proposed to alleviate this discrepancy such as: self-interaction corrections [15][16], hybrid mixed Hartree–Fock approaches [17], a many-body