Density functional calculations of nanoscale conductance
نویسندگان
چکیده
منابع مشابه
Benchmark density functional theory calculations for nanoscale conductance.
We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory methods, namely an ultrasoft pseudopotential plane-wave code in combination with maximally localized Wannier functions and the norm-conserving pseudopotential code SIES...
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ژورنال
عنوان ژورنال: Journal of Physics: Condensed Matter
سال: 2008
ISSN: 0953-8984,1361-648X
DOI: 10.1088/0953-8984/20/8/083203