Using local orbitals in DFT to examine oligothiophene conductance anomalies
نویسندگان
چکیده
منابع مشابه
Using local orbitals in DFT to examine oligothiophene conductance anomalies
At the heart of a quantitatively accurate metal-molecule-metal conductance calculation, the potential profile must reflect the surface physics between the metal and vacuum. In this work, we employ a local orbital basis and calculate the conductance over a suite of Hamiltonians to examine trends within a molecular system using a rapid, selfconsistent scattering matrix method. As discussed above,...
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ژورنال
عنوان ژورنال: Journal of Physics: Conference Series
سال: 2006
ISSN: 1742-6588,1742-6596
DOI: 10.1088/1742-6596/38/1/007